(2S,3R)-2-butyl-N'-[5-[(4-fluorophenyl)methyl]-4-oxo-1-phenyl-2,3-dihydro-1,5-benzodiazepin-3-yl]-3-(2-methylpropyl)butanediamide

C34H41FN4O3 — CID 69060843

About (2S,3R)-2-butyl-N'-[5-[(4-fluorophenyl)methyl]-4-oxo-1-phenyl-2,3-dihydro-1,5-benzodiazepin-3-yl]-3-(2-methylpropyl)butanediamide

(2S,3R)-2-butyl-N'-[5-[(4-fluorophenyl)methyl]-4-oxo-1-phenyl-2,3-dihydro-1,5-benzodiazepin-3-yl]-3-(2-methylpropyl)butanediamide (PubChem CID 69060843) has the molecular formula C34H41FN4O3 and a molecular weight of 572.73 g/mol. Its IUPAC name is (2S,3R)-2-butyl-N'-[5-[(4-fluorophenyl)methyl]-4-oxo-1-phenyl-2,3-dihydro-1,5-benzodiazepin-3-yl]-3-(2-methylpropyl)butanediamide.

Molecular Properties

• Compound Name: (2S,3R)-2-butyl-N'-[5-[(4-fluorophenyl)methyl]-4-oxo-1-phenyl-2,3-dihydro-1,5-benzodiazepin-3-yl]-3-(2-methylpropyl)butanediamide
• PubChem CID: 69060843
• Molecular Formula: C34H41FN4O3
• Molecular Weight: 572.73 g/mol
• Exact Mass: 572.32
• IUPAC Name: (2S,3R)-2-butyl-N'-[5-[(4-fluorophenyl)methyl]-4-oxo-1-phenyl-2,3-dihydro-1,5-benzodiazepin-3-yl]-3-(2-methylpropyl)butanediamide
• SMILES: CCCC[C@H](C(N)=O)[C@@H](CC(C)C)C(=O)NC1CN(c2ccccc2)c2ccccc2N(Cc2ccc(F)cc2)C1=O
• InChI: InChI=1S/C34H41FN4O3/c1-4-5-13-27(32(36)40)28(20-23(2)3)33(41)37-29-22-38(26-11-7-6-8-12-26)30-14-9-10-15-31(30)39(34(29)42)21-24-16-18-25(35)19-17-24/h6-12,14-19,23,27-29H,4-5,13,20-22H2,1-3H3,(H2,36,40)(H,37,41)/t27-,28+,29?/m0/s1
• InChIKey: BHXWLYKSWHEHGX-POZJPKTBSA-N
• XLogP: 5.95
• TPSA: 95.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.73
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (2S,3R)-2-butyl-N'-[5-[(4-fluorophenyl)methyl]-4-oxo-1-phenyl-2,3-dihydro-1,5-benzodiazepin-3-yl]-3-(2-methylpropyl)butanediamide (CID 69060843) is (2S,3R)-2-butyl-N'-[5-[(4-fluorophenyl)methyl]-4-oxo-1-phenyl-2,3-dihydro-1,5-benzodiazepin-3-yl]-3-(2-methylpropyl)butanediamide.

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

The canonical SMILES for (2S,3R)-2-butyl-N'-[5-[(4-fluorophenyl)methyl]-4-oxo-1-phenyl-2,3-dihydro-1,5-benzodiazepin-3-yl]-3-(2-methylpropyl)butanediamide is CCCC[C@H](C(N)=O)[C@@H](CC(C)C)C(=O)NC1CN(c2ccccc2)c2ccccc2N(Cc2ccc(F)cc2)C1=O.

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

The InChIKey is BHXWLYKSWHEHGX-POZJPKTBSA-N. The full InChI is InChI=1S/C34H41FN4O3/c1-4-5-13-27(32(36)40)28(20-23(2)3)33(41)37-29-22-38(26-11-7-6-8-12-26)30-14-9-10-15-31(30)39(34(29)42)21-24-16-18-25(35)19-17-24/h6-12,14-19,23,27-29H,4-5,13,20-22H2,1-3H3,(H2,36,40)(H,37,41)/t27-,28+,29?/m0/s1.

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

(2S,3R)-2-butyl-N'-[5-[(4-fluorophenyl)methyl]-4-oxo-1-phenyl-2,3-dihydro-1,5-benzodiazepin-3-yl]-3-(2-methylpropyl)butanediamide has a molecular weight of 572.73 g/mol, XLogP of 5.95, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-2-butyl-N'-[5-[(4-fluorophenyl)methyl]-4-oxo-1-phenyl-2,3-dihydro-1,5-benzodiazepin-3-yl]-3-(2-methylpropyl)butanediamide is sourced from PubChem (CID 69060843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).