[(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] cyclohexanecarboxylate

C31H42N4O7 — CID 156882187

IUPAC[(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] cyclohexanecarboxylate
SMILESCOc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)COC(=O)C3CCCCC3)cc12
InChIInChI=1S/C31H42N4O7/c1-18(2)14-24(35-30(39)25-16-21-22(33-25)10-7-11-27(21)41-3)29(38)34-23(15-20-12-13-32-28(20)37)26(36)17-42-31(40)19-8-5-4-6-9-19/h7,10-11,16,18-20,23-24,33H,4-6,8-9,12-15,17H2,1-3H3,(H,32,37)(H,34,38)(H,35,39)/t20-,23-,24-/m0/s1
InChIKeyPJZLTPSSIBRUPY-OYDLWJJNSA-N
MW582.70 g/mol
LogP3.02
Rot. Bonds13

About [(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] cyclohexanecarboxylate

[(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] cyclohexanecarboxylate (PubChem CID 156882187) has the molecular formula C31H42N4O7 and a molecular weight of 582.70 g/mol. Its IUPAC name is [(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] cyclohexanecarboxylate.

Molecular Properties

Compound Name[(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] cyclohexanecarboxylate
PubChem CID156882187
Molecular FormulaC31H42N4O7
Molecular Weight582.70 g/mol
Exact Mass582.31
IUPAC Name[(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] cyclohexanecarboxylate
SMILESCOc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)COC(=O)C3CCCCC3)cc12
InChIInChI=1S/C31H42N4O7/c1-18(2)14-24(35-30(39)25-16-21-22(33-25)10-7-11-27(21)41-3)29(38)34-23(15-20-12-13-32-28(20)37)26(36)17-42-31(40)19-8-5-4-6-9-19/h7,10-11,16,18-20,23-24,33H,4-6,8-9,12-15,17H2,1-3H3,(H,32,37)(H,34,38)(H,35,39)/t20-,23-,24-/m0/s1
InChIKeyPJZLTPSSIBRUPY-OYDLWJJNSA-N
XLogP3.02
TPSA155.69 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.70
LogP ≤ 53.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze [(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] cyclohexanecarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] cyclohexanecarboxylate?
The IUPAC name of [(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] cyclohexanecarboxylate (CID 156882187) is [(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] cyclohexanecarboxylate.
What is the SMILES notation for [(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] cyclohexanecarboxylate?
The canonical SMILES for [(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] cyclohexanecarboxylate is COc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)COC(=O)C3CCCCC3)cc12.
What is the InChIKey of [(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] cyclohexanecarboxylate?
The InChIKey is PJZLTPSSIBRUPY-OYDLWJJNSA-N. The full InChI is InChI=1S/C31H42N4O7/c1-18(2)14-24(35-30(39)25-16-21-22(33-25)10-7-11-27(21)41-3)29(38)34-23(15-20-12-13-32-28(20)37)26(36)17-42-31(40)19-8-5-4-6-9-19/h7,10-11,16,18-20,23-24,33H,4-6,8-9,12-15,17H2,1-3H3,(H,32,37)(H,34,38)(H,35,39)/t20-,23-,24-/m0/s1.
What are the key properties of [(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] cyclohexanecarboxylate?
[(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] cyclohexanecarboxylate has a molecular weight of 582.70 g/mol, XLogP of 3.02, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] cyclohexanecarboxylate is sourced from PubChem (CID 156882187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).