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

C31H36N4O7 — CID 73027301

IUPAC[3-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-(2-oxopyrrolidin-3-yl)butyl] benzoate
SMILESCOc1cccc2[nH]c(C(=O)NC(CC(C)C)C(=O)NC(CC3CCNC3=O)C(=O)COC(=O)c3ccccc3)cc12
InChIInChI=1S/C31H36N4O7/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/h4-11,16,18,20,23-24,33H,12-15,17H2,1-3H3,(H,32,37)(H,34,38)(H,35,39)
InChIKeyVPIAXHFAMJPKLL-UHFFFAOYSA-N
MW576.65 g/mol
LogP2.76
Rot. Bonds13

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

[3-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-(2-oxopyrrolidin-3-yl)butyl] benzoate (PubChem CID 73027301) has the molecular formula C31H36N4O7 and a molecular weight of 576.65 g/mol. Its IUPAC name is [3-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-(2-oxopyrrolidin-3-yl)butyl] benzoate.

Molecular Properties

Compound Name[3-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-(2-oxopyrrolidin-3-yl)butyl] benzoate
PubChem CID73027301
Molecular FormulaC31H36N4O7
Molecular Weight576.65 g/mol
Exact Mass576.26
IUPAC Name[3-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-(2-oxopyrrolidin-3-yl)butyl] benzoate
SMILESCOc1cccc2[nH]c(C(=O)NC(CC(C)C)C(=O)NC(CC3CCNC3=O)C(=O)COC(=O)c3ccccc3)cc12
InChIInChI=1S/C31H36N4O7/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/h4-11,16,18,20,23-24,33H,12-15,17H2,1-3H3,(H,32,37)(H,34,38)(H,35,39)
InChIKeyVPIAXHFAMJPKLL-UHFFFAOYSA-N
XLogP2.76
TPSA155.69 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.65
LogP ≤ 52.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-(2-oxopyrrolidin-3-yl)butyl] benzoate?
The IUPAC name of [3-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-(2-oxopyrrolidin-3-yl)butyl] benzoate (CID 73027301) is [3-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-(2-oxopyrrolidin-3-yl)butyl] benzoate.
What is the SMILES notation for [3-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-(2-oxopyrrolidin-3-yl)butyl] benzoate?
The canonical SMILES for [3-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-(2-oxopyrrolidin-3-yl)butyl] benzoate is COc1cccc2[nH]c(C(=O)NC(CC(C)C)C(=O)NC(CC3CCNC3=O)C(=O)COC(=O)c3ccccc3)cc12.
What is the InChIKey of [3-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-(2-oxopyrrolidin-3-yl)butyl] benzoate?
The InChIKey is VPIAXHFAMJPKLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O7/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/h4-11,16,18,20,23-24,33H,12-15,17H2,1-3H3,(H,32,37)(H,34,38)(H,35,39).
What are the key properties of [3-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-(2-oxopyrrolidin-3-yl)butyl] benzoate?
[3-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-(2-oxopyrrolidin-3-yl)butyl] benzoate has a molecular weight of 576.65 g/mol, XLogP of 2.76, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-(2-oxopyrrolidin-3-yl)butyl] benzoate is sourced from PubChem (CID 73027301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).