(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]amino]propanoic acid

C25H27ClF3N5O4 — CID 68591673

About (2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]amino]propanoic acid

(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]amino]propanoic acid (PubChem CID 68591673) has the molecular formula C25H27ClF3N5O4 and a molecular weight of 553.97 g/mol. Its IUPAC name is (2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]amino]propanoic acid
• PubChem CID: 68591673
• Molecular Formula: C25H27ClF3N5O4
• Molecular Weight: 553.97 g/mol
• Exact Mass: 553.17
• IUPAC Name: (2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]amino]propanoic acid
• SMILES: Nc1c(Cl)cc(C[C@@H](NC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)O)cc1C(F)(F)F
• InChI: InChI=1S/C25H27ClF3N5O4/c26-18-12-14(11-17(21(18)30)25(27,28)29)13-20(22(35)36)32-23(37)33-8-6-16(7-9-33)34-10-5-15-3-1-2-4-19(15)31-24(34)38/h1-4,11-12,16,20H,5-10,13,30H2,(H,31,38)(H,32,37)(H,35,36)/t20-/m1/s1
• InChIKey: ZYJGKLVWKBYDKL-HXUWFJFHSA-N
• XLogP: 4.20
• TPSA: 128.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.97
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]amino]propanoic acid?

The IUPAC name of (2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]amino]propanoic acid (CID 68591673) is (2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]amino]propanoic acid.

What is the SMILES notation for (2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]amino]propanoic acid?

The canonical SMILES for (2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]amino]propanoic acid is Nc1c(Cl)cc(C[C@@H](NC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)O)cc1C(F)(F)F.

What is the InChIKey of (2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]amino]propanoic acid?

The InChIKey is ZYJGKLVWKBYDKL-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H27ClF3N5O4/c26-18-12-14(11-17(21(18)30)25(27,28)29)13-20(22(35)36)32-23(37)33-8-6-16(7-9-33)34-10-5-15-3-1-2-4-19(15)31-24(34)38/h1-4,11-12,16,20H,5-10,13,30H2,(H,31,38)(H,32,37)(H,35,36)/t20-/m1/s1.

What are the key properties of (2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]amino]propanoic acid?

(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]amino]propanoic acid has a molecular weight of 553.97 g/mol, XLogP of 4.20, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]amino]propanoic acid is sourced from PubChem (CID 68591673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).