(2R)-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-N'-[(2-methylpropylamino)methyl]-2-(3,3,3-trifluoropropyl)butanediamide

C28H34F3N5O3 — CID 144593030

About (2R)-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-N'-[(2-methylpropylamino)methyl]-2-(3,3,3-trifluoropropyl)butanediamide

(2R)-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-N'-[(2-methylpropylamino)methyl]-2-(3,3,3-trifluoropropyl)butanediamide (PubChem CID 144593030) has the molecular formula C28H34F3N5O3 and a molecular weight of 545.61 g/mol. Its IUPAC name is (2R)-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-N'-[(2-methylpropylamino)methyl]-2-(3,3,3-trifluoropropyl)butanediamide.

Molecular Properties

• Compound Name: (2R)-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-N'-[(2-methylpropylamino)methyl]-2-(3,3,3-trifluoropropyl)butanediamide
• PubChem CID: 144593030
• Molecular Formula: C28H34F3N5O3
• Molecular Weight: 545.61 g/mol
• Exact Mass: 545.26
• IUPAC Name: (2R)-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-N'-[(2-methylpropylamino)methyl]-2-(3,3,3-trifluoropropyl)butanediamide
• SMILES: CC(C)CNCNC(=O)C[C@@H](CCC(F)(F)F)C(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2N(C)C1=O
• InChI: InChI=1S/C28H34F3N5O3/c1-18(2)16-32-17-33-23(37)15-20(13-14-28(29,30)31)26(38)35-25-27(39)36(3)22-12-8-7-11-21(22)24(34-25)19-9-5-4-6-10-19/h4-12,18,20,25,32H,13-17H2,1-3H3,(H,33,37)(H,35,38)/t20-,25-/m1/s1
• InChIKey: JJKKPRQQAZZXNK-CJFMBICVSA-N
• XLogP: 3.61
• TPSA: 102.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.61
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2R)-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-N'-[(2-methylpropylamino)methyl]-2-(3,3,3-trifluoropropyl)butanediamide (CID 144593030) is (2R)-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-N'-[(2-methylpropylamino)methyl]-2-(3,3,3-trifluoropropyl)butanediamide.

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

The canonical SMILES for (2R)-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-N'-[(2-methylpropylamino)methyl]-2-(3,3,3-trifluoropropyl)butanediamide is CC(C)CNCNC(=O)C[C@@H](CCC(F)(F)F)C(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2N(C)C1=O.

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

The InChIKey is JJKKPRQQAZZXNK-CJFMBICVSA-N. The full InChI is InChI=1S/C28H34F3N5O3/c1-18(2)16-32-17-33-23(37)15-20(13-14-28(29,30)31)26(38)35-25-27(39)36(3)22-12-8-7-11-21(22)24(34-25)19-9-5-4-6-10-19/h4-12,18,20,25,32H,13-17H2,1-3H3,(H,33,37)(H,35,38)/t20-,25-/m1/s1.

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

(2R)-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-N'-[(2-methylpropylamino)methyl]-2-(3,3,3-trifluoropropyl)butanediamide has a molecular weight of 545.61 g/mol, XLogP of 3.61, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-N'-[(2-methylpropylamino)methyl]-2-(3,3,3-trifluoropropyl)butanediamide is sourced from PubChem (CID 144593030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).