(3S)-3-[[5-[[2-hydroxy-2,3,3-tris(methylamino)butyl]amino]-1-phenylpyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid

C27H37N7O4 — CID 175377069

About (3S)-3-[[5-[[2-hydroxy-2,3,3-tris(methylamino)butyl]amino]-1-phenylpyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid

(3S)-3-[[5-[[2-hydroxy-2,3,3-tris(methylamino)butyl]amino]-1-phenylpyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid (PubChem CID 175377069) has the molecular formula C27H37N7O4 and a molecular weight of 523.64 g/mol. Its IUPAC name is (3S)-3-[[5-[[2-hydroxy-2,3,3-tris(methylamino)butyl]amino]-1-phenylpyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[5-[[2-hydroxy-2,3,3-tris(methylamino)butyl]amino]-1-phenylpyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
• PubChem CID: 175377069
• Molecular Formula: C27H37N7O4
• Molecular Weight: 523.64 g/mol
• Exact Mass: 523.29
• IUPAC Name: (3S)-3-[[5-[[2-hydroxy-2,3,3-tris(methylamino)butyl]amino]-1-phenylpyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
• SMILES: CNC(O)(CNc1cc(C(=O)N[C@@H](CC(=O)O)c2ccccc2C)nn1-c1ccccc1)C(C)(NC)NC
• InChI: InChI=1S/C27H37N7O4/c1-18-11-9-10-14-20(18)21(16-24(35)36)32-25(37)22-15-23(34(33-22)19-12-7-6-8-13-19)31-17-27(38,30-5)26(2,28-3)29-4/h6-15,21,28-31,38H,16-17H2,1-5H3,(H,32,37)(H,35,36)/t21-,27?/m0/s1
• InChIKey: HKBLHOHQCNMXDJ-LWAJAQLZSA-N
• XLogP: 1.60
• TPSA: 152.57 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.64
LogP ≤ 5	1.60
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[5-[[2-hydroxy-2,3,3-tris(methylamino)butyl]amino]-1-phenylpyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid?

The IUPAC name of (3S)-3-[[5-[[2-hydroxy-2,3,3-tris(methylamino)butyl]amino]-1-phenylpyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid (CID 175377069) is (3S)-3-[[5-[[2-hydroxy-2,3,3-tris(methylamino)butyl]amino]-1-phenylpyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid.

What is the SMILES notation for (3S)-3-[[5-[[2-hydroxy-2,3,3-tris(methylamino)butyl]amino]-1-phenylpyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid?

The canonical SMILES for (3S)-3-[[5-[[2-hydroxy-2,3,3-tris(methylamino)butyl]amino]-1-phenylpyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid is CNC(O)(CNc1cc(C(=O)N[C@@H](CC(=O)O)c2ccccc2C)nn1-c1ccccc1)C(C)(NC)NC.

What is the InChIKey of (3S)-3-[[5-[[2-hydroxy-2,3,3-tris(methylamino)butyl]amino]-1-phenylpyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid?

The InChIKey is HKBLHOHQCNMXDJ-LWAJAQLZSA-N. The full InChI is InChI=1S/C27H37N7O4/c1-18-11-9-10-14-20(18)21(16-24(35)36)32-25(37)22-15-23(34(33-22)19-12-7-6-8-13-19)31-17-27(38,30-5)26(2,28-3)29-4/h6-15,21,28-31,38H,16-17H2,1-5H3,(H,32,37)(H,35,36)/t21-,27?/m0/s1.

What are the key properties of (3S)-3-[[5-[[2-hydroxy-2,3,3-tris(methylamino)butyl]amino]-1-phenylpyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid?

(3S)-3-[[5-[[2-hydroxy-2,3,3-tris(methylamino)butyl]amino]-1-phenylpyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid has a molecular weight of 523.64 g/mol, XLogP of 1.60, 13 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[5-[[2-hydroxy-2,3,3-tris(methylamino)butyl]amino]-1-phenylpyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid is sourced from PubChem (CID 175377069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).