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

C32H38N4O7 — CID 11628550

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

[(3R)-3-[[(2R)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-(2-oxopyrrolidin-3-yl)butyl] 4-methylbenzoate (PubChem CID 11628550) has the molecular formula C32H38N4O7 and a molecular weight of 590.68 g/mol. Its IUPAC name is [(3R)-3-[[(2R)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-(2-oxopyrrolidin-3-yl)butyl] 4-methylbenzoate.

Molecular Properties

• Compound Name: [(3R)-3-[[(2R)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-(2-oxopyrrolidin-3-yl)butyl] 4-methylbenzoate
• PubChem CID: 11628550
• Molecular Formula: C32H38N4O7
• Molecular Weight: 590.68 g/mol
• Exact Mass: 590.27
• IUPAC Name: [(3R)-3-[[(2R)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-(2-oxopyrrolidin-3-yl)butyl] 4-methylbenzoate
• SMILES: COc1cccc2[nH]c(C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC3CCNC3=O)C(=O)COC(=O)c3ccc(C)cc3)cc12
• InChI: InChI=1S/C32H38N4O7/c1-18(2)14-25(36-31(40)26-16-22-23(34-26)6-5-7-28(22)42-4)30(39)35-24(15-21-12-13-33-29(21)38)27(37)17-43-32(41)20-10-8-19(3)9-11-20/h5-11,16,18,21,24-25,34H,12-15,17H2,1-4H3,(H,33,38)(H,35,39)(H,36,40)/t21?,24-,25-/m1/s1
• InChIKey: DEWVBRYUJIZIFD-LYWQJQBASA-N
• XLogP: 3.07
• TPSA: 155.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.68
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[[(2R)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-(2-oxopyrrolidin-3-yl)butyl] 4-methylbenzoate?

The IUPAC name of [(3R)-3-[[(2R)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-(2-oxopyrrolidin-3-yl)butyl] 4-methylbenzoate (CID 11628550) is [(3R)-3-[[(2R)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-(2-oxopyrrolidin-3-yl)butyl] 4-methylbenzoate.

What is the SMILES notation for [(3R)-3-[[(2R)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-(2-oxopyrrolidin-3-yl)butyl] 4-methylbenzoate?

The canonical SMILES for [(3R)-3-[[(2R)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-(2-oxopyrrolidin-3-yl)butyl] 4-methylbenzoate is COc1cccc2[nH]c(C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC3CCNC3=O)C(=O)COC(=O)c3ccc(C)cc3)cc12.

What is the InChIKey of [(3R)-3-[[(2R)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-(2-oxopyrrolidin-3-yl)butyl] 4-methylbenzoate?

The InChIKey is DEWVBRYUJIZIFD-LYWQJQBASA-N. The full InChI is InChI=1S/C32H38N4O7/c1-18(2)14-25(36-31(40)26-16-22-23(34-26)6-5-7-28(22)42-4)30(39)35-24(15-21-12-13-33-29(21)38)27(37)17-43-32(41)20-10-8-19(3)9-11-20/h5-11,16,18,21,24-25,34H,12-15,17H2,1-4H3,(H,33,38)(H,35,39)(H,36,40)/t21?,24-,25-/m1/s1.

What are the key properties of [(3R)-3-[[(2R)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-(2-oxopyrrolidin-3-yl)butyl] 4-methylbenzoate?

[(3R)-3-[[(2R)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-(2-oxopyrrolidin-3-yl)butyl] 4-methylbenzoate has a molecular weight of 590.68 g/mol, XLogP of 3.07, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-3-[[(2R)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-(2-oxopyrrolidin-3-yl)butyl] 4-methylbenzoate is sourced from PubChem (CID 11628550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).