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

C30H25F6N5O3 — CID 73442419

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

(2R,3R)-N'-[(3S)-6-cyano-4-oxo-1-[3-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,5-benzodiazepin-3-yl]-2-phenyl-3-(3,3,3-trifluoropropyl)butanediamide (PubChem CID 73442419) has the molecular formula C30H25F6N5O3 and a molecular weight of 617.55 g/mol. Its IUPAC name is (2R,3R)-N'-[(3S)-6-cyano-4-oxo-1-[3-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,5-benzodiazepin-3-yl]-2-phenyl-3-(3,3,3-trifluoropropyl)butanediamide.

Molecular Properties

• Compound Name: (2R,3R)-N'-[(3S)-6-cyano-4-oxo-1-[3-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,5-benzodiazepin-3-yl]-2-phenyl-3-(3,3,3-trifluoropropyl)butanediamide
• PubChem CID: 73442419
• Molecular Formula: C30H25F6N5O3
• Molecular Weight: 617.55 g/mol
• Exact Mass: 617.19
• IUPAC Name: (2R,3R)-N'-[(3S)-6-cyano-4-oxo-1-[3-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,5-benzodiazepin-3-yl]-2-phenyl-3-(3,3,3-trifluoropropyl)butanediamide
• SMILES: N#Cc1cccc2c1NC(=O)[C@@H](NC(=O)[C@H](CCC(F)(F)F)[C@@H](C(N)=O)c1ccccc1)CN2c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C30H25F6N5O3/c31-29(32,33)13-12-21(24(26(38)42)17-6-2-1-3-7-17)27(43)39-22-16-41(20-10-5-9-19(14-20)30(34,35)36)23-11-4-8-18(15-37)25(23)40-28(22)44/h1-11,14,21-22,24H,12-13,16H2,(H2,38,42)(H,39,43)(H,40,44)/t21-,22+,24+/m1/s1
• InChIKey: ARTRLKCBDWKHBQ-GPXNEJASSA-N
• XLogP: 5.38
• TPSA: 128.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.55
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-N'-[(3S)-6-cyano-4-oxo-1-[3-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,5-benzodiazepin-3-yl]-2-phenyl-3-(3,3,3-trifluoropropyl)butanediamide?

The IUPAC name of (2R,3R)-N'-[(3S)-6-cyano-4-oxo-1-[3-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,5-benzodiazepin-3-yl]-2-phenyl-3-(3,3,3-trifluoropropyl)butanediamide (CID 73442419) is (2R,3R)-N'-[(3S)-6-cyano-4-oxo-1-[3-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,5-benzodiazepin-3-yl]-2-phenyl-3-(3,3,3-trifluoropropyl)butanediamide.

What is the SMILES notation for (2R,3R)-N'-[(3S)-6-cyano-4-oxo-1-[3-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,5-benzodiazepin-3-yl]-2-phenyl-3-(3,3,3-trifluoropropyl)butanediamide?

The canonical SMILES for (2R,3R)-N'-[(3S)-6-cyano-4-oxo-1-[3-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,5-benzodiazepin-3-yl]-2-phenyl-3-(3,3,3-trifluoropropyl)butanediamide is N#Cc1cccc2c1NC(=O)[C@@H](NC(=O)[C@H](CCC(F)(F)F)[C@@H](C(N)=O)c1ccccc1)CN2c1cccc(C(F)(F)F)c1.

What is the InChIKey of (2R,3R)-N'-[(3S)-6-cyano-4-oxo-1-[3-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,5-benzodiazepin-3-yl]-2-phenyl-3-(3,3,3-trifluoropropyl)butanediamide?

The InChIKey is ARTRLKCBDWKHBQ-GPXNEJASSA-N. The full InChI is InChI=1S/C30H25F6N5O3/c31-29(32,33)13-12-21(24(26(38)42)17-6-2-1-3-7-17)27(43)39-22-16-41(20-10-5-9-19(14-20)30(34,35)36)23-11-4-8-18(15-37)25(23)40-28(22)44/h1-11,14,21-22,24H,12-13,16H2,(H2,38,42)(H,39,43)(H,40,44)/t21-,22+,24+/m1/s1.

What are the key properties of (2R,3R)-N'-[(3S)-6-cyano-4-oxo-1-[3-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,5-benzodiazepin-3-yl]-2-phenyl-3-(3,3,3-trifluoropropyl)butanediamide?

(2R,3R)-N'-[(3S)-6-cyano-4-oxo-1-[3-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,5-benzodiazepin-3-yl]-2-phenyl-3-(3,3,3-trifluoropropyl)butanediamide has a molecular weight of 617.55 g/mol, XLogP of 5.38, 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-cyano-4-oxo-1-[3-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,5-benzodiazepin-3-yl]-2-phenyl-3-(3,3,3-trifluoropropyl)butanediamide is sourced from PubChem (CID 73442419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).