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

C32H38N4O7 — CID 162396326

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

[(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 2-phenylacetate (PubChem CID 162396326) has the molecular formula C32H38N4O7 and a molecular weight of 590.68 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] 2-phenylacetate.

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] 2-phenylacetate
• PubChem CID: 162396326
• Molecular Formula: C32H38N4O7
• Molecular Weight: 590.68 g/mol
• Exact Mass: 590.27
• 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] 2-phenylacetate
• SMILES: 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)Cc3ccccc3)cc12
• InChI: InChI=1S/C32H38N4O7/c1-19(2)14-25(36-32(41)26-17-22-23(34-26)10-7-11-28(22)42-3)31(40)35-24(16-21-12-13-33-30(21)39)27(37)18-43-29(38)15-20-8-5-4-6-9-20/h4-11,17,19,21,24-25,34H,12-16,18H2,1-3H3,(H,33,39)(H,35,40)(H,36,41)/t21-,24-,25-/m0/s1
• InChIKey: IERIQKUOBTYNPF-TUSQITKMSA-N
• XLogP: 2.69
• TPSA: 155.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.68
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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] 2-phenylacetate?

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] 2-phenylacetate (CID 162396326) is [(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 2-phenylacetate.

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] 2-phenylacetate?

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] 2-phenylacetate 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)Cc3ccccc3)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] 2-phenylacetate?

The InChIKey is IERIQKUOBTYNPF-TUSQITKMSA-N. The full InChI is InChI=1S/C32H38N4O7/c1-19(2)14-25(36-32(41)26-17-22-23(34-26)10-7-11-28(22)42-3)31(40)35-24(16-21-12-13-33-30(21)39)27(37)18-43-29(38)15-20-8-5-4-6-9-20/h4-11,17,19,21,24-25,34H,12-16,18H2,1-3H3,(H,33,39)(H,35,40)(H,36,41)/t21-,24-,25-/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] 2-phenylacetate?

[(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 2-phenylacetate has a molecular weight of 590.68 g/mol, XLogP of 2.69, 14 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] 2-phenylacetate is sourced from PubChem (CID 162396326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).