CID 49864615
PubChem CID
49864615
Structure
Molecular Formula
Synonyms
- CHEMBL1222174
- BDBM50324729
Molecular Weight
3363.7 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2011-02-17
- Modify:2024-12-14
Chemical Structure Depiction
Conformer generation is disallowed since too many atoms, too flexible
SVG Image
Sequence
XQGTFTSDYSKYLDEQAAKEFIAWLMNT
(4S)-4-[[(2S,5S,8S,11S,20S)-20-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-5-amino-2-[[3-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-2-methylpropanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-2-(3-amino-3-oxopropyl)-5,8-dimethyl-3,6,9,17,21-pentaoxo-1,4,7,10,16-pentazacyclohenicosane-11-carbonyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1,4-dioxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C153H220N36O48S/c1-15-76(6)122(149(231)166-80(10)129(211)174-107(62-88-68-161-93-33-23-22-32-92(88)93)141(223)176-101(56-74(2)3)137(219)173-100(52-55-238-14)136(218)180-108(64-116(157)199)146(228)189-125(83(13)194)153(236)237)187-144(226)105(58-84-28-18-16-19-29-84)178-135(217)99(47-51-119(202)203)171-132(214)94-35-25-27-54-159-117(200)50-46-98(134(216)170-97(45-49-115(156)198)131(213)165-78(8)127(209)164-79(9)128(210)168-94)172-142(224)109(65-120(204)205)181-138(220)102(57-75(4)5)175-139(221)103(60-86-36-40-90(195)41-37-86)177-133(215)95(34-24-26-53-154)169-147(229)112(71-190)184-140(222)104(61-87-38-42-91(196)43-39-87)179-143(225)110(66-121(206)207)182-148(230)113(72-191)185-151(233)124(82(12)193)188-145(227)106(59-85-30-20-17-21-31-85)183-150(232)123(81(11)192)186-118(201)70-162-130(212)96(44-48-114(155)197)167-126(208)77(7)67-160-111(152(234)235)63-89-69-158-73-163-89/h16-23,28-33,36-43,68-69,73-83,94-113,122-125,160-161,190-196H,15,24-27,34-35,44-67,70-72,154H2,1-14H3,(H2,155,197)(H2,156,198)(H2,157,199)(H,158,163)(H,159,200)(H,162,212)(H,164,209)(H,165,213)(H,166,231)(H,167,208)(H,168,210)(H,169,229)(H,170,216)(H,171,214)(H,172,224)(H,173,219)(H,174,211)(H,175,221)(H,176,223)(H,177,215)(H,178,217)(H,179,225)(H,180,218)(H,181,220)(H,182,230)(H,183,232)(H,184,222)(H,185,233)(H,186,201)(H,187,226)(H,188,227)(H,189,228)(H,202,203)(H,204,205)(H,206,207)(H,234,235)(H,236,237)/t76-,77?,78-,79-,80-,81+,82+,83+,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,122-,123-,124-,125-/m0/s1
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
UCZYHAGOEMBFHY-MZTAAKPHSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
CC[C@H](C)[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)O)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]4CCCCNC(=O)CC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N4)C)C)CCC(=O)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC5=CC=C(C=C5)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC6=CC=C(C=C6)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC7=CC=CC=C7)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCC(=O)N)NC(=O)C(C)CN[C@@H](CC8=CN=CN8)C(=O)O
Computed by OEChem 2.3.0 (PubChem release 2021.10.14)
C153H220N36O48S
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
3363.7 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
-10.8
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
47
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
52
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
96
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
3362.5634989 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
3361.5601441 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
1380Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
238
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
7870
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
31
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
1
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
- ChEMBLLICENSEAccess to the web interface of ChEMBL is made under the EBI's Terms of Use (http://www.ebi.ac.uk/Information/termsofuse.html). The ChEMBL data is made available on a Creative Commons Attribution-Share Alike 3.0 Unported License (http://creativecommons.org/licenses/by-sa/3.0/).http://www.ebi.ac.uk/Information/termsofuse.htmlChEMBL Protein Target Treehttps://www.ebi.ac.uk/chembl/g/#browse/targets
- PubChem
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
CONTENTS