Curvopeptin-4
PubChem CID
139586688
Structure
Molecular Formula
Synonyms
- Curvopeptin-4
- CHEBI:226573
Molecular Weight
2384.8 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2019-11-04
- Modify:2025-01-04
Description
Curvopeptin-4 is a polypeptide.
Curvopeptin-4 has been reported in Thermomonospora curvata with data available.
Chemical Structure Depiction
Conformer generation is disallowed since too many atoms, too flexible, too many undefined stereo centers
2-[2-[24-[[3-[[6-amino-2-[[2-[[24-[[2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-18-methyl-15,21-dimethylidene-6,9,12-tris(2-methylpropyl)-5,8,11,14,17,20,23-heptaoxo-1-thia-4,7,10,13,16,19,22-heptazacyclopentacosane-3-carbonyl]amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-2-oxo-4-phenylbutanoyl]amino]-18-benzyl-12-(1-hydroxyethyl)-21-methyl-15-methylidene-6,9-bis(2-methylpropyl)-8,11,14,17,20,23-hexaoxo-1-thia-4,7,10,13,16,19,22-heptazacyclopentacos-3-yl]-2-oxoethyl]-4-methylpentanoic acid
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)
InChI=1S/C111H170N24O30S2/c1-54(2)35-69(111(164)165)44-85(137)81-50-166-52-83(107(160)120-64(18)95(148)126-78(43-68-31-25-22-26-32-68)98(151)118-65(19)96(149)135-90(66(20)136)109(162)131-73(37-56(5)6)99(152)121-70(48-114-81)36-55(3)4)134-110(163)91(144)72(42-67-29-23-21-24-30-67)124-97(150)71(33-27-28-34-112)123-105(158)80(46-89(142)143)130-108(161)84-53-167-51-82(132-102(155)77(41-60(13)14)129-104(157)79(45-88(140)141)122-87(139)49-115-86(138)47-113)106(159)119-62(16)93(146)116-61(15)92(145)117-63(17)94(147)125-74(38-57(7)8)100(153)127-75(39-58(9)10)101(154)128-76(40-59(11)12)103(156)133-84/h21-26,29-32,54-61,64,66,69-84,90,114,136H,16-17,19,27-28,33-53,112-113H2,1-15,18,20H3,(H,115,138)(H,116,146)(H,117,145)(H,118,151)(H,119,159)(H,120,160)(H,121,152)(H,122,139)(H,123,158)(H,124,150)(H,125,147)(H,126,148)(H,127,153)(H,128,154)(H,129,157)(H,130,161)(H,131,162)(H,132,155)(H,133,156)(H,134,163)(H,135,149)(H,140,141)(H,142,143)(H,164,165)
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
NHQNFPXMNAJIFJ-UHFFFAOYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
CC1C(=O)NC(C(=O)NC(=C)C(=O)NC(C(=O)NC(C(=O)NC(CNC(CSCC(C(=O)N1)NC(=O)C(=O)C(CC2=CC=CC=C2)NC(=O)C(CCCCN)NC(=O)C(CC(=O)O)NC(=O)C3CSCC(C(=O)NC(=C)C(=O)NC(C(=O)NC(=C)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N3)CC(C)C)CC(C)C)CC(C)C)C)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)O)NC(=O)CNC(=O)CN)C(=O)CC(CC(C)C)C(=O)O)CC(C)C)CC(C)C)C(C)O)CC4=CC=CC=C4
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C111H170N24O30S2
Computed by PubChem 2.1 (PubChem release 2019.06.18)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
2384.8 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
-3.3
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
28
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
35
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
48
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
2384.1989673 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
2383.1956124 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
892Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
167
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
5360
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
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
20
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 2019.06.18)
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.
Same Connectivity Count
Same Parent, Connectivity Count
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
The LOTUS Initiative for Open Natural Products Research: frozen dataset union wikidata (with metadata) | DOI:10.5281/zenodo.5794106
- ChEBI
- LOTUS - the natural products occurrence databaseLICENSEThe code for LOTUS is released under the GNU General Public License v3.0.https://lotus.nprod.net/Curvopeptin-4https://www.wikidata.org/wiki/Q77512157LOTUS Treehttps://lotus.naturalproducts.net/
- The Natural Products AtlasLICENSEThe Natural Products Atlas is licensed under a Creative Commons Attribution 4.0 International License.https://www.npatlas.org/termsCurvopeptin-4https://www.npatlas.org/explore/compounds/NPA012937The Natural Products Atlas Classificationhttps://www.npatlas.org/
- Metabolomics Workbench
- WikidataCurvopeptin-4https://www.wikidata.org/wiki/Q77512157
- PubChem
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
CONTENTS