(2S,3R)-N'-[(3S)-9-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(3,3-difluorobutyl)-3-[(E)-3,3,3-trifluoroprop-1-enyl]butanediamide

C26H24ClF5N4O3 — CID 154445028

About (2S,3R)-N'-[(3S)-9-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(3,3-difluorobutyl)-3-[(E)-3,3,3-trifluoroprop-1-enyl]butanediamide

(2S,3R)-N'-[(3S)-9-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(3,3-difluorobutyl)-3-[(E)-3,3,3-trifluoroprop-1-enyl]butanediamide (PubChem CID 154445028) has the molecular formula C26H24ClF5N4O3 and a molecular weight of 570.95 g/mol. Its IUPAC name is (2S,3R)-N'-[(3S)-9-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(3,3-difluorobutyl)-3-[(E)-3,3,3-trifluoroprop-1-enyl]butanediamide.

Molecular Properties

• Compound Name: (2S,3R)-N'-[(3S)-9-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(3,3-difluorobutyl)-3-[(E)-3,3,3-trifluoroprop-1-enyl]butanediamide
• PubChem CID: 154445028
• Molecular Formula: C26H24ClF5N4O3
• Molecular Weight: 570.95 g/mol
• Exact Mass: 570.15
• IUPAC Name: (2S,3R)-N'-[(3S)-9-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(3,3-difluorobutyl)-3-[(E)-3,3,3-trifluoroprop-1-enyl]butanediamide
• SMILES: CC(F)(F)CCC(C(N)=O)[C@@H](/C=C/C(F)(F)F)C(=O)N[C@H]1N=C(c2ccccc2)c2cccc(Cl)c2NC1=O
• InChI: InChI=1S/C26H24ClF5N4O3/c1-25(28,29)12-10-15(21(33)37)16(11-13-26(30,31)32)23(38)36-22-24(39)35-20-17(8-5-9-18(20)27)19(34-22)14-6-3-2-4-7-14/h2-9,11,13,15-16,22H,10,12H2,1H3,(H2,33,37)(H,35,39)(H,36,38)/b13-11+/t15?,16-,22-/m1/s1
• InChIKey: QZVZHLNESWLGDE-VTJFZNGYSA-N
• XLogP: 4.84
• TPSA: 113.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.95
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	3
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'-[(3S)-9-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(3,3-difluorobutyl)-3-[(E)-3,3,3-trifluoroprop-1-enyl]butanediamide?

The IUPAC name of (2S,3R)-N'-[(3S)-9-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(3,3-difluorobutyl)-3-[(E)-3,3,3-trifluoroprop-1-enyl]butanediamide (CID 154445028) is (2S,3R)-N'-[(3S)-9-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(3,3-difluorobutyl)-3-[(E)-3,3,3-trifluoroprop-1-enyl]butanediamide.

What is the SMILES notation for (2S,3R)-N'-[(3S)-9-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(3,3-difluorobutyl)-3-[(E)-3,3,3-trifluoroprop-1-enyl]butanediamide?

The canonical SMILES for (2S,3R)-N'-[(3S)-9-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(3,3-difluorobutyl)-3-[(E)-3,3,3-trifluoroprop-1-enyl]butanediamide is CC(F)(F)CCC(C(N)=O)[C@@H](/C=C/C(F)(F)F)C(=O)N[C@H]1N=C(c2ccccc2)c2cccc(Cl)c2NC1=O.

What is the InChIKey of (2S,3R)-N'-[(3S)-9-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(3,3-difluorobutyl)-3-[(E)-3,3,3-trifluoroprop-1-enyl]butanediamide?

The InChIKey is QZVZHLNESWLGDE-VTJFZNGYSA-N. The full InChI is InChI=1S/C26H24ClF5N4O3/c1-25(28,29)12-10-15(21(33)37)16(11-13-26(30,31)32)23(38)36-22-24(39)35-20-17(8-5-9-18(20)27)19(34-22)14-6-3-2-4-7-14/h2-9,11,13,15-16,22H,10,12H2,1H3,(H2,33,37)(H,35,39)(H,36,38)/b13-11+/t15?,16-,22-/m1/s1.

What are the key properties of (2S,3R)-N'-[(3S)-9-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(3,3-difluorobutyl)-3-[(E)-3,3,3-trifluoroprop-1-enyl]butanediamide?

(2S,3R)-N'-[(3S)-9-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(3,3-difluorobutyl)-3-[(E)-3,3,3-trifluoroprop-1-enyl]butanediamide has a molecular weight of 570.95 g/mol, XLogP of 4.84, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-N'-[(3S)-9-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(3,3-difluorobutyl)-3-[(E)-3,3,3-trifluoroprop-1-enyl]butanediamide is sourced from PubChem (CID 154445028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).