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

C₃₂H₃₅N₅O₇ — CID 143139071

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

[(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 4-cyanobenzoate (PubChem CID 143139071) has the molecular formula C₃₂H₃₅N₅O₇ and a molecular weight of 601.66 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] 4-cyanobenzoate.

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] 4-cyanobenzoate
• PubChem CID: 143139071
• Molecular Formula: C₃₂H₃₅N₅O₇
• Molecular Weight: 601.66 g/mol
• Exact Mass: 601.25
• 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] 4-cyanobenzoate
• 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)c3ccc(C#N)cc3)cc12
• InChI: InChI=1S/C32H35N5O7/c1-18(2)13-25(37-31(41)26-15-22-23(35-26)5-4-6-28(22)43-3)30(40)36-24(14-21-11-12-34-29(21)39)27(38)17-44-32(42)20-9-7-19(16-33)8-10-20/h4-10,15,18,21,24-25,35H,11-14,17H2,1-3H3,(H,34,39)(H,36,40)(H,37,41)/t21-,24-,25-/m0/s1
• InChIKey: ARFWPFMCFOCFND-TUSQITKMSA-N
• XLogP: 2.63
• TPSA: 179.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.66
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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] 4-cyanobenzoate?

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] 4-cyanobenzoate (CID 143139071) is [(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 4-cyanobenzoate.

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] 4-cyanobenzoate?

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] 4-cyanobenzoate 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)c3ccc(C#N)cc3)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] 4-cyanobenzoate?

The InChIKey is ARFWPFMCFOCFND-TUSQITKMSA-N. The full InChI is InChI=1S/C32H35N5O7/c1-18(2)13-25(37-31(41)26-15-22-23(35-26)5-4-6-28(22)43-3)30(40)36-24(14-21-11-12-34-29(21)39)27(38)17-44-32(42)20-9-7-19(16-33)8-10-20/h4-10,15,18,21,24-25,35H,11-14,17H2,1-3H3,(H,34,39)(H,36,40)(H,37,41)/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] 4-cyanobenzoate?

[(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 4-cyanobenzoate has a molecular weight of 601.66 g/mol, XLogP of 2.63, 13 rotatable bonds, 4 hydrogen bond donors, and 8 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] 4-cyanobenzoate is sourced from PubChem (CID 143139071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 143139071 — identifiers, structure, computed properties (public domain)

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