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

C30H26F5N5O3 — CID 73442357

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

(2R,3R)-N'-[(3S)-1-(3-cyanophenyl)-6-(difluoromethyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-3-yl]-2-phenyl-3-(3,3,3-trifluoropropyl)butanediamide (PubChem CID 73442357) has the molecular formula C30H26F5N5O3 and a molecular weight of 599.56 g/mol. Its IUPAC name is (2R,3R)-N'-[(3S)-1-(3-cyanophenyl)-6-(difluoromethyl)-4-oxo-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)-1-(3-cyanophenyl)-6-(difluoromethyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-3-yl]-2-phenyl-3-(3,3,3-trifluoropropyl)butanediamide
• PubChem CID: 73442357
• Molecular Formula: C30H26F5N5O3
• Molecular Weight: 599.56 g/mol
• Exact Mass: 599.20
• IUPAC Name: (2R,3R)-N'-[(3S)-1-(3-cyanophenyl)-6-(difluoromethyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-3-yl]-2-phenyl-3-(3,3,3-trifluoropropyl)butanediamide
• SMILES: N#Cc1cccc(N2C[C@H](NC(=O)[C@H](CCC(F)(F)F)[C@@H](C(N)=O)c3ccccc3)C(=O)Nc3c(C(F)F)cccc32)c1
• InChI: InChI=1S/C30H26F5N5O3/c31-26(32)21-10-5-11-23-25(21)39-29(43)22(16-40(23)19-9-4-6-17(14-19)15-36)38-28(42)20(12-13-30(33,34)35)24(27(37)41)18-7-2-1-3-8-18/h1-11,14,20,22,24,26H,12-13,16H2,(H2,37,41)(H,38,42)(H,39,43)/t20-,22+,24+/m1/s1
• InChIKey: LQPLBYIZTIWTDR-SFLYRZDNSA-N
• XLogP: 5.30
• TPSA: 128.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.56
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-N'-[(3S)-1-(3-cyanophenyl)-6-(difluoromethyl)-4-oxo-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)-1-(3-cyanophenyl)-6-(difluoromethyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-3-yl]-2-phenyl-3-(3,3,3-trifluoropropyl)butanediamide (CID 73442357) is (2R,3R)-N'-[(3S)-1-(3-cyanophenyl)-6-(difluoromethyl)-4-oxo-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)-1-(3-cyanophenyl)-6-(difluoromethyl)-4-oxo-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)-1-(3-cyanophenyl)-6-(difluoromethyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-3-yl]-2-phenyl-3-(3,3,3-trifluoropropyl)butanediamide is N#Cc1cccc(N2C[C@H](NC(=O)[C@H](CCC(F)(F)F)[C@@H](C(N)=O)c3ccccc3)C(=O)Nc3c(C(F)F)cccc32)c1.

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

The InChIKey is LQPLBYIZTIWTDR-SFLYRZDNSA-N. The full InChI is InChI=1S/C30H26F5N5O3/c31-26(32)21-10-5-11-23-25(21)39-29(43)22(16-40(23)19-9-4-6-17(14-19)15-36)38-28(42)20(12-13-30(33,34)35)24(27(37)41)18-7-2-1-3-8-18/h1-11,14,20,22,24,26H,12-13,16H2,(H2,37,41)(H,38,42)(H,39,43)/t20-,22+,24+/m1/s1.

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

(2R,3R)-N'-[(3S)-1-(3-cyanophenyl)-6-(difluoromethyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-3-yl]-2-phenyl-3-(3,3,3-trifluoropropyl)butanediamide has a molecular weight of 599.56 g/mol, XLogP of 5.30, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-N'-[(3S)-1-(3-cyanophenyl)-6-(difluoromethyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-3-yl]-2-phenyl-3-(3,3,3-trifluoropropyl)butanediamide is sourced from PubChem (CID 73442357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).