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

C28H28F6N4O3 — CID 90072240

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

(2R,3S)-N'-[(3S)-9-cyclopropyl-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide (PubChem CID 90072240) has the molecular formula C28H28F6N4O3 and a molecular weight of 582.55 g/mol. Its IUPAC name is (2R,3S)-N'-[(3S)-9-cyclopropyl-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide.

Molecular Properties

• Compound Name: (2R,3S)-N'-[(3S)-9-cyclopropyl-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide
• PubChem CID: 90072240
• Molecular Formula: C28H28F6N4O3
• Molecular Weight: 582.55 g/mol
• Exact Mass: 582.21
• IUPAC Name: (2R,3S)-N'-[(3S)-9-cyclopropyl-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide
• SMILES: NC(=O)[C@H](CCC(F)(F)F)[C@H](CCC(F)(F)F)C(=O)N[C@H]1N=C(c2ccccc2)c2cccc(C3CC3)c2NC1=O
• InChI: InChI=1S/C28H28F6N4O3/c29-27(30,31)13-11-18(23(35)39)19(12-14-28(32,33)34)25(40)38-24-26(41)37-22-17(15-9-10-15)7-4-8-20(22)21(36-24)16-5-2-1-3-6-16/h1-8,15,18-19,24H,9-14H2,(H2,35,39)(H,37,41)(H,38,40)/t18-,19+,24-/m1/s1
• InChIKey: UGHSMELYSLKUPL-YDIMBITNSA-N
• XLogP: 5.20
• TPSA: 113.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.55
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (2R,3S)-N'-[(3S)-9-cyclopropyl-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide (CID 90072240) is (2R,3S)-N'-[(3S)-9-cyclopropyl-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide.

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

The canonical SMILES for (2R,3S)-N'-[(3S)-9-cyclopropyl-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide is NC(=O)[C@H](CCC(F)(F)F)[C@H](CCC(F)(F)F)C(=O)N[C@H]1N=C(c2ccccc2)c2cccc(C3CC3)c2NC1=O.

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

The InChIKey is UGHSMELYSLKUPL-YDIMBITNSA-N. The full InChI is InChI=1S/C28H28F6N4O3/c29-27(30,31)13-11-18(23(35)39)19(12-14-28(32,33)34)25(40)38-24-26(41)37-22-17(15-9-10-15)7-4-8-20(22)21(36-24)16-5-2-1-3-6-16/h1-8,15,18-19,24H,9-14H2,(H2,35,39)(H,37,41)(H,38,40)/t18-,19+,24-/m1/s1.

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

(2R,3S)-N'-[(3S)-9-cyclopropyl-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide has a molecular weight of 582.55 g/mol, XLogP of 5.20, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S)-N'-[(3S)-9-cyclopropyl-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide is sourced from PubChem (CID 90072240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).