(2S,3R)-2-butyl-3-(cyclobutylmethyl)-N'-[1-[[3-(2,4-dichlorophenyl)phenyl]methyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]butanediamide

C41H42Cl2N4O3 — CID 69060310

About (2S,3R)-2-butyl-3-(cyclobutylmethyl)-N'-[1-[[3-(2,4-dichlorophenyl)phenyl]methyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]butanediamide

(2S,3R)-2-butyl-3-(cyclobutylmethyl)-N'-[1-[[3-(2,4-dichlorophenyl)phenyl]methyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]butanediamide (PubChem CID 69060310) has the molecular formula C41H42Cl2N4O3 and a molecular weight of 709.72 g/mol. Its IUPAC name is (2S,3R)-2-butyl-3-(cyclobutylmethyl)-N'-[1-[[3-(2,4-dichlorophenyl)phenyl]methyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]butanediamide.

Molecular Properties

• Compound Name: (2S,3R)-2-butyl-3-(cyclobutylmethyl)-N'-[1-[[3-(2,4-dichlorophenyl)phenyl]methyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]butanediamide
• PubChem CID: 69060310
• Molecular Formula: C41H42Cl2N4O3
• Molecular Weight: 709.72 g/mol
• Exact Mass: 708.26
• IUPAC Name: (2S,3R)-2-butyl-3-(cyclobutylmethyl)-N'-[1-[[3-(2,4-dichlorophenyl)phenyl]methyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]butanediamide
• SMILES: CCCC[C@H](C(N)=O)[C@@H](CC1CCC1)C(=O)NC1N=C(c2ccccc2)c2ccccc2N(Cc2cccc(-c3ccc(Cl)cc3Cl)c2)C1=O
• InChI: InChI=1S/C41H42Cl2N4O3/c1-2-3-17-32(38(44)48)34(23-26-11-9-12-26)40(49)46-39-41(50)47(25-27-13-10-16-29(22-27)31-21-20-30(42)24-35(31)43)36-19-8-7-18-33(36)37(45-39)28-14-5-4-6-15-28/h4-8,10,13-16,18-22,24,26,32,34,39H,2-3,9,11-12,17,23,25H2,1H3,(H2,44,48)(H,46,49)/t32-,34+,39?/m0/s1
• InChIKey: KQJGKUWRAANYEX-GYKJOCDPSA-N
• XLogP: 8.59
• TPSA: 104.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.72
LogP ≤ 5	8.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-butyl-3-(cyclobutylmethyl)-N'-[1-[[3-(2,4-dichlorophenyl)phenyl]methyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]butanediamide?

The IUPAC name of (2S,3R)-2-butyl-3-(cyclobutylmethyl)-N'-[1-[[3-(2,4-dichlorophenyl)phenyl]methyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]butanediamide (CID 69060310) is (2S,3R)-2-butyl-3-(cyclobutylmethyl)-N'-[1-[[3-(2,4-dichlorophenyl)phenyl]methyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]butanediamide.

What is the SMILES notation for (2S,3R)-2-butyl-3-(cyclobutylmethyl)-N'-[1-[[3-(2,4-dichlorophenyl)phenyl]methyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]butanediamide?

The canonical SMILES for (2S,3R)-2-butyl-3-(cyclobutylmethyl)-N'-[1-[[3-(2,4-dichlorophenyl)phenyl]methyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]butanediamide is CCCC[C@H](C(N)=O)[C@@H](CC1CCC1)C(=O)NC1N=C(c2ccccc2)c2ccccc2N(Cc2cccc(-c3ccc(Cl)cc3Cl)c2)C1=O.

What is the InChIKey of (2S,3R)-2-butyl-3-(cyclobutylmethyl)-N'-[1-[[3-(2,4-dichlorophenyl)phenyl]methyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]butanediamide?

The InChIKey is KQJGKUWRAANYEX-GYKJOCDPSA-N. The full InChI is InChI=1S/C41H42Cl2N4O3/c1-2-3-17-32(38(44)48)34(23-26-11-9-12-26)40(49)46-39-41(50)47(25-27-13-10-16-29(22-27)31-21-20-30(42)24-35(31)43)36-19-8-7-18-33(36)37(45-39)28-14-5-4-6-15-28/h4-8,10,13-16,18-22,24,26,32,34,39H,2-3,9,11-12,17,23,25H2,1H3,(H2,44,48)(H,46,49)/t32-,34+,39?/m0/s1.

What are the key properties of (2S,3R)-2-butyl-3-(cyclobutylmethyl)-N'-[1-[[3-(2,4-dichlorophenyl)phenyl]methyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]butanediamide?

(2S,3R)-2-butyl-3-(cyclobutylmethyl)-N'-[1-[[3-(2,4-dichlorophenyl)phenyl]methyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]butanediamide has a molecular weight of 709.72 g/mol, XLogP of 8.59, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-2-butyl-3-(cyclobutylmethyl)-N'-[1-[[3-(2,4-dichlorophenyl)phenyl]methyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]butanediamide is sourced from PubChem (CID 69060310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).