(3R)-N'-(5-cycloheptyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl)-3-(2-methylpropyl)-2,2-bis(prop-2-enyl)butanediamide

C31H44N4O3 — CID 59033265

About (3R)-N'-(5-cycloheptyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl)-3-(2-methylpropyl)-2,2-bis(prop-2-enyl)butanediamide

(3R)-N'-(5-cycloheptyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl)-3-(2-methylpropyl)-2,2-bis(prop-2-enyl)butanediamide (PubChem CID 59033265) has the molecular formula C31H44N4O3 and a molecular weight of 520.72 g/mol. Its IUPAC name is (3R)-N'-(5-cycloheptyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl)-3-(2-methylpropyl)-2,2-bis(prop-2-enyl)butanediamide.

Molecular Properties

• Compound Name: (3R)-N'-(5-cycloheptyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl)-3-(2-methylpropyl)-2,2-bis(prop-2-enyl)butanediamide
• PubChem CID: 59033265
• Molecular Formula: C31H44N4O3
• Molecular Weight: 520.72 g/mol
• Exact Mass: 520.34
• IUPAC Name: (3R)-N'-(5-cycloheptyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl)-3-(2-methylpropyl)-2,2-bis(prop-2-enyl)butanediamide
• SMILES: C=CCC(CC=C)(C(N)=O)[C@@H](CC(C)C)C(=O)NC1N=C(C2CCCCCC2)c2ccccc2N(C)C1=O
• InChI: InChI=1S/C31H44N4O3/c1-6-18-31(19-7-2,30(32)38)24(20-21(3)4)28(36)34-27-29(37)35(5)25-17-13-12-16-23(25)26(33-27)22-14-10-8-9-11-15-22/h6-7,12-13,16-17,21-22,24,27H,1-2,8-11,14-15,18-20H2,3-5H3,(H2,32,38)(H,34,36)/t24-,27?/m0/s1
• InChIKey: PECOQXPVHUQNHD-BXXZMZEQSA-N
• XLogP: 5.15
• TPSA: 104.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.72
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-N'-(5-cycloheptyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl)-3-(2-methylpropyl)-2,2-bis(prop-2-enyl)butanediamide?

The IUPAC name of (3R)-N'-(5-cycloheptyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl)-3-(2-methylpropyl)-2,2-bis(prop-2-enyl)butanediamide (CID 59033265) is (3R)-N'-(5-cycloheptyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl)-3-(2-methylpropyl)-2,2-bis(prop-2-enyl)butanediamide.

What is the SMILES notation for (3R)-N'-(5-cycloheptyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl)-3-(2-methylpropyl)-2,2-bis(prop-2-enyl)butanediamide?

The canonical SMILES for (3R)-N'-(5-cycloheptyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl)-3-(2-methylpropyl)-2,2-bis(prop-2-enyl)butanediamide is C=CCC(CC=C)(C(N)=O)[C@@H](CC(C)C)C(=O)NC1N=C(C2CCCCCC2)c2ccccc2N(C)C1=O.

What is the InChIKey of (3R)-N'-(5-cycloheptyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl)-3-(2-methylpropyl)-2,2-bis(prop-2-enyl)butanediamide?

The InChIKey is PECOQXPVHUQNHD-BXXZMZEQSA-N. The full InChI is InChI=1S/C31H44N4O3/c1-6-18-31(19-7-2,30(32)38)24(20-21(3)4)28(36)34-27-29(37)35(5)25-17-13-12-16-23(25)26(33-27)22-14-10-8-9-11-15-22/h6-7,12-13,16-17,21-22,24,27H,1-2,8-11,14-15,18-20H2,3-5H3,(H2,32,38)(H,34,36)/t24-,27?/m0/s1.

What are the key properties of (3R)-N'-(5-cycloheptyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl)-3-(2-methylpropyl)-2,2-bis(prop-2-enyl)butanediamide?

(3R)-N'-(5-cycloheptyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl)-3-(2-methylpropyl)-2,2-bis(prop-2-enyl)butanediamide has a molecular weight of 520.72 g/mol, XLogP of 5.15, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N'-(5-cycloheptyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl)-3-(2-methylpropyl)-2,2-bis(prop-2-enyl)butanediamide is sourced from PubChem (CID 59033265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).