(2R,3R)-N'-[(3S)-6-chloro-1-(3-cyano-5-fluorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-3-yl]-3-phenyl-2-(3,3,3-trifluoropropyl)butanediamide

C29H24ClF4N5O3 — CID 118389689

IUPAC(2R,3R)-N'-[(3S)-6-chloro-1-(3-cyano-5-fluorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-3-yl]-3-phenyl-2-(3,3,3-trifluoropropyl)butanediamide
SMILESN#Cc1cc(F)cc(N2C[C@H](NC(=O)[C@@H](c3ccccc3)[C@@H](CCC(F)(F)F)C(N)=O)C(=O)Nc3c(Cl)cccc32)c1
InChIInChI=1S/C29H24ClF4N5O3/c30-21-7-4-8-23-25(21)38-27(41)22(15-39(23)19-12-16(14-35)11-18(31)13-19)37-28(42)24(17-5-2-1-3-6-17)20(26(36)40)9-10-29(32,33)34/h1-8,11-13,20,22,24H,9-10,15H2,(H2,36,40)(H,37,42)(H,38,41)/t20-,22+,24+/m1/s1
InChIKeyPOEHPFOGMKOLBC-SFLYRZDNSA-N
MW601.99 g/mol
LogP5.15
Rot. Bonds8

About (2R,3R)-N'-[(3S)-6-chloro-1-(3-cyano-5-fluorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-3-yl]-3-phenyl-2-(3,3,3-trifluoropropyl)butanediamide

(2R,3R)-N'-[(3S)-6-chloro-1-(3-cyano-5-fluorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-3-yl]-3-phenyl-2-(3,3,3-trifluoropropyl)butanediamide (PubChem CID 118389689) has the molecular formula C29H24ClF4N5O3 and a molecular weight of 601.99 g/mol. Its IUPAC name is (2R,3R)-N'-[(3S)-6-chloro-1-(3-cyano-5-fluorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-3-yl]-3-phenyl-2-(3,3,3-trifluoropropyl)butanediamide.

Molecular Properties

Compound Name(2R,3R)-N'-[(3S)-6-chloro-1-(3-cyano-5-fluorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-3-yl]-3-phenyl-2-(3,3,3-trifluoropropyl)butanediamide
PubChem CID118389689
Molecular FormulaC29H24ClF4N5O3
Molecular Weight601.99 g/mol
Exact Mass601.15
IUPAC Name(2R,3R)-N'-[(3S)-6-chloro-1-(3-cyano-5-fluorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-3-yl]-3-phenyl-2-(3,3,3-trifluoropropyl)butanediamide
SMILESN#Cc1cc(F)cc(N2C[C@H](NC(=O)[C@@H](c3ccccc3)[C@@H](CCC(F)(F)F)C(N)=O)C(=O)Nc3c(Cl)cccc32)c1
InChIInChI=1S/C29H24ClF4N5O3/c30-21-7-4-8-23-25(21)38-27(41)22(15-39(23)19-12-16(14-35)11-18(31)13-19)37-28(42)24(17-5-2-1-3-6-17)20(26(36)40)9-10-29(32,33)34/h1-8,11-13,20,22,24H,9-10,15H2,(H2,36,40)(H,37,42)(H,38,41)/t20-,22+,24+/m1/s1
InChIKeyPOEHPFOGMKOLBC-SFLYRZDNSA-N
XLogP5.15
TPSA128.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.99
LogP ≤ 55.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2R,3R)-N'-[(3S)-6-chloro-1-(3-cyano-5-fluorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-3-yl]-3-phenyl-2-(3,3,3-trifluoropropyl)butanediamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-N'-[(3S)-6-chloro-1-(3-cyano-5-fluorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-3-yl]-3-phenyl-2-(3,3,3-trifluoropropyl)butanediamide?
The IUPAC name of (2R,3R)-N'-[(3S)-6-chloro-1-(3-cyano-5-fluorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-3-yl]-3-phenyl-2-(3,3,3-trifluoropropyl)butanediamide (CID 118389689) is (2R,3R)-N'-[(3S)-6-chloro-1-(3-cyano-5-fluorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-3-yl]-3-phenyl-2-(3,3,3-trifluoropropyl)butanediamide.
What is the SMILES notation for (2R,3R)-N'-[(3S)-6-chloro-1-(3-cyano-5-fluorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-3-yl]-3-phenyl-2-(3,3,3-trifluoropropyl)butanediamide?
The canonical SMILES for (2R,3R)-N'-[(3S)-6-chloro-1-(3-cyano-5-fluorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-3-yl]-3-phenyl-2-(3,3,3-trifluoropropyl)butanediamide is N#Cc1cc(F)cc(N2C[C@H](NC(=O)[C@@H](c3ccccc3)[C@@H](CCC(F)(F)F)C(N)=O)C(=O)Nc3c(Cl)cccc32)c1.
What is the InChIKey of (2R,3R)-N'-[(3S)-6-chloro-1-(3-cyano-5-fluorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-3-yl]-3-phenyl-2-(3,3,3-trifluoropropyl)butanediamide?
The InChIKey is POEHPFOGMKOLBC-SFLYRZDNSA-N. The full InChI is InChI=1S/C29H24ClF4N5O3/c30-21-7-4-8-23-25(21)38-27(41)22(15-39(23)19-12-16(14-35)11-18(31)13-19)37-28(42)24(17-5-2-1-3-6-17)20(26(36)40)9-10-29(32,33)34/h1-8,11-13,20,22,24H,9-10,15H2,(H2,36,40)(H,37,42)(H,38,41)/t20-,22+,24+/m1/s1.
What are the key properties of (2R,3R)-N'-[(3S)-6-chloro-1-(3-cyano-5-fluorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-3-yl]-3-phenyl-2-(3,3,3-trifluoropropyl)butanediamide?
(2R,3R)-N'-[(3S)-6-chloro-1-(3-cyano-5-fluorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-3-yl]-3-phenyl-2-(3,3,3-trifluoropropyl)butanediamide has a molecular weight of 601.99 g/mol, XLogP of 5.15, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-N'-[(3S)-6-chloro-1-(3-cyano-5-fluorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-3-yl]-3-phenyl-2-(3,3,3-trifluoropropyl)butanediamide is sourced from PubChem (CID 118389689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).