(2R,3S)-3-(3,3-difluorobutyl)-N'-[(3S)-9-methoxy-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(3,3,3-trifluoropropyl)butanediamide

C27H29F5N4O4 — CID 118306145

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

(2R,3S)-3-(3,3-difluorobutyl)-N'-[(3S)-9-methoxy-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(3,3,3-trifluoropropyl)butanediamide (PubChem CID 118306145) has the molecular formula C27H29F5N4O4 and a molecular weight of 568.54 g/mol. Its IUPAC name is (2R,3S)-3-(3,3-difluorobutyl)-N'-[(3S)-9-methoxy-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(3,3,3-trifluoropropyl)butanediamide.

Molecular Properties

• Compound Name: (2R,3S)-3-(3,3-difluorobutyl)-N'-[(3S)-9-methoxy-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(3,3,3-trifluoropropyl)butanediamide
• PubChem CID: 118306145
• Molecular Formula: C27H29F5N4O4
• Molecular Weight: 568.54 g/mol
• Exact Mass: 568.21
• IUPAC Name: (2R,3S)-3-(3,3-difluorobutyl)-N'-[(3S)-9-methoxy-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(3,3,3-trifluoropropyl)butanediamide
• SMILES: COc1cccc2c1NC(=O)[C@@H](NC(=O)[C@@H](CCC(C)(F)F)[C@@H](CCC(F)(F)F)C(N)=O)N=C2c1ccccc1
• InChI: InChI=1S/C27H29F5N4O4/c1-26(28,29)13-11-17(16(22(33)37)12-14-27(30,31)32)24(38)36-23-25(39)35-21-18(9-6-10-19(21)40-2)20(34-23)15-7-4-3-5-8-15/h3-10,16-17,23H,11-14H2,1-2H3,(H2,33,37)(H,35,39)(H,36,38)/t16-,17+,23-/m1/s1
• InChIKey: WIRRQVVQWFEWKG-SAHWJRBASA-N
• XLogP: 4.42
• TPSA: 122.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.54
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-(3,3-difluorobutyl)-N'-[(3S)-9-methoxy-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(3,3,3-trifluoropropyl)butanediamide?

The IUPAC name of (2R,3S)-3-(3,3-difluorobutyl)-N'-[(3S)-9-methoxy-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(3,3,3-trifluoropropyl)butanediamide (CID 118306145) is (2R,3S)-3-(3,3-difluorobutyl)-N'-[(3S)-9-methoxy-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(3,3,3-trifluoropropyl)butanediamide.

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

The canonical SMILES for (2R,3S)-3-(3,3-difluorobutyl)-N'-[(3S)-9-methoxy-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(3,3,3-trifluoropropyl)butanediamide is COc1cccc2c1NC(=O)[C@@H](NC(=O)[C@@H](CCC(C)(F)F)[C@@H](CCC(F)(F)F)C(N)=O)N=C2c1ccccc1.

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

The InChIKey is WIRRQVVQWFEWKG-SAHWJRBASA-N. The full InChI is InChI=1S/C27H29F5N4O4/c1-26(28,29)13-11-17(16(22(33)37)12-14-27(30,31)32)24(38)36-23-25(39)35-21-18(9-6-10-19(21)40-2)20(34-23)15-7-4-3-5-8-15/h3-10,16-17,23H,11-14H2,1-2H3,(H2,33,37)(H,35,39)(H,36,38)/t16-,17+,23-/m1/s1.

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

(2R,3S)-3-(3,3-difluorobutyl)-N'-[(3S)-9-methoxy-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(3,3,3-trifluoropropyl)butanediamide has a molecular weight of 568.54 g/mol, XLogP of 4.42, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S)-3-(3,3-difluorobutyl)-N'-[(3S)-9-methoxy-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(3,3,3-trifluoropropyl)butanediamide is sourced from PubChem (CID 118306145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).