(2S,3R)-N'-[1-[[3-(3-chloro-4-fluorophenyl)phenyl]methyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(cyclopentylmethyl)-2-prop-2-enylbutanediamide

C41H40ClFN4O3 — CID 69064610

About (2S,3R)-N'-[1-[[3-(3-chloro-4-fluorophenyl)phenyl]methyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(cyclopentylmethyl)-2-prop-2-enylbutanediamide

(2S,3R)-N'-[1-[[3-(3-chloro-4-fluorophenyl)phenyl]methyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(cyclopentylmethyl)-2-prop-2-enylbutanediamide (PubChem CID 69064610) has the molecular formula C41H40ClFN4O3 and a molecular weight of 691.25 g/mol. Its IUPAC name is (2S,3R)-N'-[1-[[3-(3-chloro-4-fluorophenyl)phenyl]methyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(cyclopentylmethyl)-2-prop-2-enylbutanediamide.

Molecular Properties

• Compound Name: (2S,3R)-N'-[1-[[3-(3-chloro-4-fluorophenyl)phenyl]methyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(cyclopentylmethyl)-2-prop-2-enylbutanediamide
• PubChem CID: 69064610
• Molecular Formula: C41H40ClFN4O3
• Molecular Weight: 691.25 g/mol
• Exact Mass: 690.28
• IUPAC Name: (2S,3R)-N'-[1-[[3-(3-chloro-4-fluorophenyl)phenyl]methyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(cyclopentylmethyl)-2-prop-2-enylbutanediamide
• SMILES: C=CC[C@H](C(N)=O)[C@@H](CC1CCCC1)C(=O)NC1N=C(c2ccccc2)c2ccccc2N(Cc2cccc(-c3ccc(F)c(Cl)c3)c2)C1=O
• InChI: InChI=1S/C41H40ClFN4O3/c1-2-11-31(38(44)48)33(23-26-12-6-7-13-26)40(49)46-39-41(50)47(25-27-14-10-17-29(22-27)30-20-21-35(43)34(42)24-30)36-19-9-8-18-32(36)37(45-39)28-15-4-3-5-16-28/h2-5,8-10,14-22,24,26,31,33,39H,1,6-7,11-13,23,25H2,(H2,44,48)(H,46,49)/t31-,33+,39?/m0/s1
• InChIKey: RJWZXANTGJNKOP-ROBTYDAGSA-N
• XLogP: 7.85
• TPSA: 104.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.25
LogP ≤ 5	7.85
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 (2S,3R)-N'-[1-[[3-(3-chloro-4-fluorophenyl)phenyl]methyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(cyclopentylmethyl)-2-prop-2-enylbutanediamide?

The IUPAC name of (2S,3R)-N'-[1-[[3-(3-chloro-4-fluorophenyl)phenyl]methyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(cyclopentylmethyl)-2-prop-2-enylbutanediamide (CID 69064610) is (2S,3R)-N'-[1-[[3-(3-chloro-4-fluorophenyl)phenyl]methyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(cyclopentylmethyl)-2-prop-2-enylbutanediamide.

What is the SMILES notation for (2S,3R)-N'-[1-[[3-(3-chloro-4-fluorophenyl)phenyl]methyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(cyclopentylmethyl)-2-prop-2-enylbutanediamide?

The canonical SMILES for (2S,3R)-N'-[1-[[3-(3-chloro-4-fluorophenyl)phenyl]methyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(cyclopentylmethyl)-2-prop-2-enylbutanediamide is C=CC[C@H](C(N)=O)[C@@H](CC1CCCC1)C(=O)NC1N=C(c2ccccc2)c2ccccc2N(Cc2cccc(-c3ccc(F)c(Cl)c3)c2)C1=O.

What is the InChIKey of (2S,3R)-N'-[1-[[3-(3-chloro-4-fluorophenyl)phenyl]methyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(cyclopentylmethyl)-2-prop-2-enylbutanediamide?

The InChIKey is RJWZXANTGJNKOP-ROBTYDAGSA-N. The full InChI is InChI=1S/C41H40ClFN4O3/c1-2-11-31(38(44)48)33(23-26-12-6-7-13-26)40(49)46-39-41(50)47(25-27-14-10-17-29(22-27)30-20-21-35(43)34(42)24-30)36-19-9-8-18-32(36)37(45-39)28-15-4-3-5-16-28/h2-5,8-10,14-22,24,26,31,33,39H,1,6-7,11-13,23,25H2,(H2,44,48)(H,46,49)/t31-,33+,39?/m0/s1.

What are the key properties of (2S,3R)-N'-[1-[[3-(3-chloro-4-fluorophenyl)phenyl]methyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(cyclopentylmethyl)-2-prop-2-enylbutanediamide?

(2S,3R)-N'-[1-[[3-(3-chloro-4-fluorophenyl)phenyl]methyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(cyclopentylmethyl)-2-prop-2-enylbutanediamide has a molecular weight of 691.25 g/mol, XLogP of 7.85, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-N'-[1-[[3-(3-chloro-4-fluorophenyl)phenyl]methyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(cyclopentylmethyl)-2-prop-2-enylbutanediamide is sourced from PubChem (CID 69064610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).