(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[2-phenyl-6-(2-propylpentanoylamino)pyrimidine-4-carbonyl]amino]pentanoic acid

C31H42N6O7 — CID 12002004

About (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[2-phenyl-6-(2-propylpentanoylamino)pyrimidine-4-carbonyl]amino]pentanoic acid

(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[2-phenyl-6-(2-propylpentanoylamino)pyrimidine-4-carbonyl]amino]pentanoic acid (PubChem CID 12002004) has the molecular formula C31H42N6O7 and a molecular weight of 610.71 g/mol. Its IUPAC name is (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[2-phenyl-6-(2-propylpentanoylamino)pyrimidine-4-carbonyl]amino]pentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[2-phenyl-6-(2-propylpentanoylamino)pyrimidine-4-carbonyl]amino]pentanoic acid
• PubChem CID: 12002004
• Molecular Formula: C31H42N6O7
• Molecular Weight: 610.71 g/mol
• Exact Mass: 610.31
• IUPAC Name: (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[2-phenyl-6-(2-propylpentanoylamino)pyrimidine-4-carbonyl]amino]pentanoic acid
• SMILES: CCCC(CCC)C(=O)Nc1cc(C(=O)N[C@@H](CCC(=O)O)C(=O)N2CCN(C(=O)OCC)CC2)nc(-c2ccccc2)n1
• InChI: InChI=1S/C31H42N6O7/c1-4-10-22(11-5-2)28(40)35-25-20-24(32-27(34-25)21-12-8-7-9-13-21)29(41)33-23(14-15-26(38)39)30(42)36-16-18-37(19-17-36)31(43)44-6-3/h7-9,12-13,20,22-23H,4-6,10-11,14-19H2,1-3H3,(H,33,41)(H,38,39)(H,32,34,35,40)/t23-/m0/s1
• InChIKey: RYBHNVACPGLRDT-QHCPKHFHSA-N
• XLogP: 3.56
• TPSA: 171.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.71
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[2-phenyl-6-(2-propylpentanoylamino)pyrimidine-4-carbonyl]amino]pentanoic acid?

The IUPAC name of (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[2-phenyl-6-(2-propylpentanoylamino)pyrimidine-4-carbonyl]amino]pentanoic acid (CID 12002004) is (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[2-phenyl-6-(2-propylpentanoylamino)pyrimidine-4-carbonyl]amino]pentanoic acid.

What is the SMILES notation for (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[2-phenyl-6-(2-propylpentanoylamino)pyrimidine-4-carbonyl]amino]pentanoic acid?

The canonical SMILES for (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[2-phenyl-6-(2-propylpentanoylamino)pyrimidine-4-carbonyl]amino]pentanoic acid is CCCC(CCC)C(=O)Nc1cc(C(=O)N[C@@H](CCC(=O)O)C(=O)N2CCN(C(=O)OCC)CC2)nc(-c2ccccc2)n1.

What is the InChIKey of (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[2-phenyl-6-(2-propylpentanoylamino)pyrimidine-4-carbonyl]amino]pentanoic acid?

The InChIKey is RYBHNVACPGLRDT-QHCPKHFHSA-N. The full InChI is InChI=1S/C31H42N6O7/c1-4-10-22(11-5-2)28(40)35-25-20-24(32-27(34-25)21-12-8-7-9-13-21)29(41)33-23(14-15-26(38)39)30(42)36-16-18-37(19-17-36)31(43)44-6-3/h7-9,12-13,20,22-23H,4-6,10-11,14-19H2,1-3H3,(H,33,41)(H,38,39)(H,32,34,35,40)/t23-/m0/s1.

What are the key properties of (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[2-phenyl-6-(2-propylpentanoylamino)pyrimidine-4-carbonyl]amino]pentanoic acid?

(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[2-phenyl-6-(2-propylpentanoylamino)pyrimidine-4-carbonyl]amino]pentanoic acid has a molecular weight of 610.71 g/mol, XLogP of 3.56, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[2-phenyl-6-(2-propylpentanoylamino)pyrimidine-4-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 12002004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).