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

C30H35ClN4O3 — CID 59033250

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

(3R)-N'-[(3S)-5-(4-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(2-methylpropyl)-2,2-bis(prop-2-enyl)butanediamide (PubChem CID 59033250) has the molecular formula C30H35ClN4O3 and a molecular weight of 535.09 g/mol. Its IUPAC name is (3R)-N'-[(3S)-5-(4-chlorophenyl)-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'-[(3S)-5-(4-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(2-methylpropyl)-2,2-bis(prop-2-enyl)butanediamide
• PubChem CID: 59033250
• Molecular Formula: C30H35ClN4O3
• Molecular Weight: 535.09 g/mol
• Exact Mass: 534.24
• IUPAC Name: (3R)-N'-[(3S)-5-(4-chlorophenyl)-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)N[C@H]1N=C(c2ccc(Cl)cc2)c2ccccc2N(C)C1=O
• InChI: InChI=1S/C30H35ClN4O3/c1-6-16-30(17-7-2,29(32)38)23(18-19(3)4)27(36)34-26-28(37)35(5)24-11-9-8-10-22(24)25(33-26)20-12-14-21(31)15-13-20/h6-15,19,23,26H,1-2,16-18H2,3-5H3,(H2,32,38)(H,34,36)/t23-,26+/m0/s1
• InChIKey: BXSLFLVFWSCPMI-JYFHCDHNSA-N
• XLogP: 4.88
• TPSA: 104.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.09
LogP ≤ 5	4.88
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'-[(3S)-5-(4-chlorophenyl)-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'-[(3S)-5-(4-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(2-methylpropyl)-2,2-bis(prop-2-enyl)butanediamide (CID 59033250) is (3R)-N'-[(3S)-5-(4-chlorophenyl)-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'-[(3S)-5-(4-chlorophenyl)-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'-[(3S)-5-(4-chlorophenyl)-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)N[C@H]1N=C(c2ccc(Cl)cc2)c2ccccc2N(C)C1=O.

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

The InChIKey is BXSLFLVFWSCPMI-JYFHCDHNSA-N. The full InChI is InChI=1S/C30H35ClN4O3/c1-6-16-30(17-7-2,29(32)38)23(18-19(3)4)27(36)34-26-28(37)35(5)24-11-9-8-10-22(24)25(33-26)20-12-14-21(31)15-13-20/h6-15,19,23,26H,1-2,16-18H2,3-5H3,(H2,32,38)(H,34,36)/t23-,26+/m0/s1.

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

(3R)-N'-[(3S)-5-(4-chlorophenyl)-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 535.09 g/mol, XLogP of 4.88, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N'-[(3S)-5-(4-chlorophenyl)-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 59033250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).