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

C26H29F3N4O4 — CID 90083249

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

(2R,3S)-N'-[(3S)-9-methoxy-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-propyl-2-(3,3,3-trifluoropropyl)butanediamide (PubChem CID 90083249) has the molecular formula C26H29F3N4O4 and a molecular weight of 518.54 g/mol. Its IUPAC name is (2R,3S)-N'-[(3S)-9-methoxy-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-propyl-2-(3,3,3-trifluoropropyl)butanediamide.

Molecular Properties

• Compound Name: (2R,3S)-N'-[(3S)-9-methoxy-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-propyl-2-(3,3,3-trifluoropropyl)butanediamide
• PubChem CID: 90083249
• Molecular Formula: C26H29F3N4O4
• Molecular Weight: 518.54 g/mol
• Exact Mass: 518.21
• IUPAC Name: (2R,3S)-N'-[(3S)-9-methoxy-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-propyl-2-(3,3,3-trifluoropropyl)butanediamide
• SMILES: CCC[C@H](C(=O)N[C@H]1N=C(c2ccccc2)c2cccc(OC)c2NC1=O)[C@@H](CCC(F)(F)F)C(N)=O
• InChI: InChI=1S/C26H29F3N4O4/c1-3-8-17(16(22(30)34)13-14-26(27,28)29)24(35)33-23-25(36)32-21-18(11-7-12-19(21)37-2)20(31-23)15-9-5-4-6-10-15/h4-7,9-12,16-17,23H,3,8,13-14H2,1-2H3,(H2,30,34)(H,32,36)(H,33,35)/t16-,17+,23-/m1/s1
• InChIKey: KSJPFSAXONFIKD-SAHWJRBASA-N
• XLogP: 3.79
• TPSA: 122.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.54
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2R,3S)-N'-[(3S)-9-methoxy-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-propyl-2-(3,3,3-trifluoropropyl)butanediamide (CID 90083249) is (2R,3S)-N'-[(3S)-9-methoxy-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-propyl-2-(3,3,3-trifluoropropyl)butanediamide.

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

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

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

The InChIKey is KSJPFSAXONFIKD-SAHWJRBASA-N. The full InChI is InChI=1S/C26H29F3N4O4/c1-3-8-17(16(22(30)34)13-14-26(27,28)29)24(35)33-23-25(36)32-21-18(11-7-12-19(21)37-2)20(31-23)15-9-5-4-6-10-15/h4-7,9-12,16-17,23H,3,8,13-14H2,1-2H3,(H2,30,34)(H,32,36)(H,33,35)/t16-,17+,23-/m1/s1.

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

(2R,3S)-N'-[(3S)-9-methoxy-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-propyl-2-(3,3,3-trifluoropropyl)butanediamide has a molecular weight of 518.54 g/mol, XLogP of 3.79, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S)-N'-[(3S)-9-methoxy-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-propyl-2-(3,3,3-trifluoropropyl)butanediamide is sourced from PubChem (CID 90083249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).