2-[[[3-[1-[[(6S)-6-[[(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]-3-oxoheptanoyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid

C36H56N6O9S — CID 138857337

IUPAC2-[[[3-[1-[[(6S)-6-[[(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]-3-oxoheptanoyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCCCCCCCCCCCCCC(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](C)CCC(=O)CC(=O)NC1(C(=O)CC(=O)NCc2nc(C(=O)O)cs2)CC1
InChIInChI=1S/C36H56N6O9S/c1-3-4-5-6-7-8-9-10-11-12-13-14-30(46)40-26(20-29(37)45)34(49)39-24(2)15-16-25(43)19-32(48)42-36(17-18-36)28(44)21-31(47)38-22-33-41-27(23-52-33)35(50)51/h23-24,26H,3-22H2,1-2H3,(H2,37,45)(H,38,47)(H,39,49)(H,40,46)(H,42,48)(H,50,51)/t24-,26+/m0/s1
InChIKeyJIPAZHBRKBNPJB-AZGAKELHSA-N
MW748.94 g/mol
LogP3.37
Rot. Bonds29

About 2-[[[3-[1-[[(6S)-6-[[(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]-3-oxoheptanoyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid

2-[[[3-[1-[[(6S)-6-[[(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]-3-oxoheptanoyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 138857337) has the molecular formula C36H56N6O9S and a molecular weight of 748.94 g/mol. Its IUPAC name is 2-[[[3-[1-[[(6S)-6-[[(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]-3-oxoheptanoyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[[3-[1-[[(6S)-6-[[(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]-3-oxoheptanoyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID138857337
Molecular FormulaC36H56N6O9S
Molecular Weight748.94 g/mol
Exact Mass748.38
IUPAC Name2-[[[3-[1-[[(6S)-6-[[(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]-3-oxoheptanoyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCCCCCCCCCCCCCC(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](C)CCC(=O)CC(=O)NC1(C(=O)CC(=O)NCc2nc(C(=O)O)cs2)CC1
InChIInChI=1S/C36H56N6O9S/c1-3-4-5-6-7-8-9-10-11-12-13-14-30(46)40-26(20-29(37)45)34(49)39-24(2)15-16-25(43)19-32(48)42-36(17-18-36)28(44)21-31(47)38-22-33-41-27(23-52-33)35(50)51/h23-24,26H,3-22H2,1-2H3,(H2,37,45)(H,38,47)(H,39,49)(H,40,46)(H,42,48)(H,50,51)/t24-,26+/m0/s1
InChIKeyJIPAZHBRKBNPJB-AZGAKELHSA-N
XLogP3.37
TPSA243.82 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds29
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.94
LogP ≤ 53.37
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-[[[3-[1-[[(6S)-6-[[(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]-3-oxoheptanoyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid with MolForge

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Related Compounds

precolibactin B
CID 121232601
2-(2-(2-((3-(1-((S)-6-((R)-4-amino-4-oxo-2-tetradecanamidobutanamido)-3-oxoheptanamido)cyclopropyl)-3-oxopropanamido)methyl)thiazol-4-yl)-1-imino-2-oxoethyl)thiazole-4-carboxylic acid
CID 138857330
2-(1-amino-2-(2-((3-(1-((S)-6-((R)-4-amino-4-oxo-2-tetradecanamidobutanamido)-3-oxoheptanamido)cyclopropyl)-3-oxopropanamido)methyl)thiazol-4-yl)-2-hydroxyethyl)thiazole-4-carboxylic acid
CID 138857335
(2-((3-(1-((S)-6-((R)-4-amino-4-oxo-2-tetradecanamidobutanamido)-3-oxoheptanamido)cyclopropyl)-3-oxopropanamido)methyl)thiazole-4-carbonyl)-L-cysteine
CID 138857339
2-(1-amino-2-(2-((3-(1-((S)-6-((R)-4-amino-4-oxo-2-tetradecanamidobutanamido)-3-oxoheptanamido)cyclopropyl)-3-oxopropanamido)methyl)thiazol-4-yl)-2-oxoethyl)thiazole-4-carboxylic acid
CID 138857342
2-(2-(2-((3-(1-((S)-6-((R)-4-amino-4-oxo-2-tetradecanamidobutanamido)-3-oxoheptanamido)cyclopropyl)-3-oxopropanamido)methyl)thiazol-4-yl)-1-azido-2-hydroxyethyl)thiazole-4-carboxylic acid
CID 138857346
2-(2-(2-((3-(1-((S)-6-((R)-4-amino-4-oxo-2-tetradecanamidobutanamido)-3-oxoheptanamido)cyclopropyl)-3-oxopropanamido)methyl)thiazol-4-yl)-2-oxoacetyl)thiazole-4-carboxylic acid
CID 138857350
2-[2-[[[2-[6-[(4S)-4-[[(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]pentanoyl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid
CID 138983584
2-[1-[Acetyl(methyl)amino]-4-methyl-3-[methyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid
CID 59515975
2-[1-[Acetyl(methyl)amino]-3-methyl-2-[[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]butyl]-1,3-thiazole-4-carboxylic acid
CID 59515976
2-[(1R,3R)-1-acetamido-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2S)-2-methyl-5-(methylamino)pentanoyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid
CID 130343238
(4R)-2-[2-[[[3-[1-[[(6S)-6-[[(2R)-2-acetamido-4-amino-4-oxobutanoyl]amino]-3-oxoheptanoyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 137452541

Frequently Asked Questions

What is the IUPAC name of 2-[[[3-[1-[[(6S)-6-[[(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]-3-oxoheptanoyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[[3-[1-[[(6S)-6-[[(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]-3-oxoheptanoyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid (CID 138857337) is 2-[[[3-[1-[[(6S)-6-[[(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]-3-oxoheptanoyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[[3-[1-[[(6S)-6-[[(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]-3-oxoheptanoyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[[3-[1-[[(6S)-6-[[(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]-3-oxoheptanoyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid is CCCCCCCCCCCCCC(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](C)CCC(=O)CC(=O)NC1(C(=O)CC(=O)NCc2nc(C(=O)O)cs2)CC1.
What is the InChIKey of 2-[[[3-[1-[[(6S)-6-[[(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]-3-oxoheptanoyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is JIPAZHBRKBNPJB-AZGAKELHSA-N. The full InChI is InChI=1S/C36H56N6O9S/c1-3-4-5-6-7-8-9-10-11-12-13-14-30(46)40-26(20-29(37)45)34(49)39-24(2)15-16-25(43)19-32(48)42-36(17-18-36)28(44)21-31(47)38-22-33-41-27(23-52-33)35(50)51/h23-24,26H,3-22H2,1-2H3,(H2,37,45)(H,38,47)(H,39,49)(H,40,46)(H,42,48)(H,50,51)/t24-,26+/m0/s1.
What are the key properties of 2-[[[3-[1-[[(6S)-6-[[(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]-3-oxoheptanoyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
2-[[[3-[1-[[(6S)-6-[[(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]-3-oxoheptanoyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 748.94 g/mol, XLogP of 3.37, 29 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[3-[1-[[(6S)-6-[[(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]-3-oxoheptanoyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 138857337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).