cyclo[2Nal-N(Me)Phe-D-Tyr-Arg-N(Me)Cit]
PubChem CID
137649106
Structure
Molecular Formula
Synonyms
- CHEMBL4077750
- BDBM50263992
Molecular Weight
849.0 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2019-04-08
- Modify:2024-12-28
Chemical Structure Depiction
Conformer generation is disallowed since too many atoms
SVG Image
IUPAC Condensed
cyclo[2Nal-N(Me)Phe-D-Tyr-Arg-N(Me)Cit]
HELM
PEPTIDE1{[Nal].[meF].[dY].R.[*C(=O)[C@H](CCCNC(=O)N)N(*)C |$_R2;;;;;;;;;;;;_R1;$|]}$PEPTIDE1,PEPTIDE1,5:R2-1:R1$$$
IUPAC
cyclo[3-(2-naphthyl)-L-alanyl-N-methyl-L-phenylalanyl-D-tyrosyl-L-arginyl-N-methyl-L-citrullyl]
3-[(2S,5S,8S,11R,14S)-8-benzyl-14-[3-(diaminomethylideneamino)propyl]-11-[(4-hydroxyphenyl)methyl]-1,7-dimethyl-5-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylurea
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)
InChI=1S/C45H56N10O7/c1-54-37(15-9-23-50-45(48)62)40(58)53-36(26-30-16-19-31-12-6-7-13-32(31)24-30)43(61)55(2)38(27-28-10-4-3-5-11-28)41(59)52-35(25-29-17-20-33(56)21-18-29)39(57)51-34(42(54)60)14-8-22-49-44(46)47/h3-7,10-13,16-21,24,34-38,56H,8-9,14-15,22-23,25-27H2,1-2H3,(H,51,57)(H,52,59)(H,53,58)(H4,46,47,49)(H3,48,50,62)/t34-,35+,36-,37-,38-/m0/s1
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
HIILIQMWCQCLLY-VNACGOBZSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
CN1[C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@@H](C(=O)N[C@H](C1=O)CCCN=C(N)N)CC2=CC=C(C=C2)O)CC3=CC=CC=C3)C)CC4=CC5=CC=CC=C5C=C4)CCCNC(=O)N
Computed by OEChem 2.1.5 (PubChem release 2019.06.18)
C45H56N10O7
Computed by PubChem 2.1 (PubChem release 2019.06.18)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
849.0 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
2.7
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
8
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
8
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
14
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
848.43334416 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
848.43334416 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
268Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
62
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1550
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
5
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
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 2019.01.04)
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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/
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