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

C32H38N6O6 — CID 67463129

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

(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[2-phenyl-6-(2-phenylpropylamino)pyrimidine-4-carbonyl]amino]pentanoic acid (PubChem CID 67463129) has the molecular formula C32H38N6O6 and a molecular weight of 602.69 g/mol. Its IUPAC name is (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[2-phenyl-6-(2-phenylpropylamino)pyrimidine-4-carbonyl]amino]pentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[2-phenyl-6-(2-phenylpropylamino)pyrimidine-4-carbonyl]amino]pentanoic acid
• PubChem CID: 67463129
• Molecular Formula: C32H38N6O6
• Molecular Weight: 602.69 g/mol
• Exact Mass: 602.29
• IUPAC Name: (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[2-phenyl-6-(2-phenylpropylamino)pyrimidine-4-carbonyl]amino]pentanoic acid
• SMILES: CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(NCC(C)c3ccccc3)nc(-c3ccccc3)n2)CC1
• InChI: InChI=1S/C32H38N6O6/c1-3-44-32(43)38-18-16-37(17-19-38)31(42)25(14-15-28(39)40)35-30(41)26-20-27(33-21-22(2)23-10-6-4-7-11-23)36-29(34-26)24-12-8-5-9-13-24/h4-13,20,22,25H,3,14-19,21H2,1-2H3,(H,35,41)(H,39,40)(H,33,34,36)/t22?,25-/m0/s1
• InChIKey: WVKSCBAHKOSJQR-TUXUZCGSSA-N
• XLogP: 3.62
• TPSA: 154.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.69
LogP ≤ 5	3.62
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-phenylpropylamino)pyrimidine-4-carbonyl]amino]pentanoic acid?

The IUPAC name of (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[2-phenyl-6-(2-phenylpropylamino)pyrimidine-4-carbonyl]amino]pentanoic acid (CID 67463129) is (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[2-phenyl-6-(2-phenylpropylamino)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-phenylpropylamino)pyrimidine-4-carbonyl]amino]pentanoic acid?

The canonical SMILES for (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[2-phenyl-6-(2-phenylpropylamino)pyrimidine-4-carbonyl]amino]pentanoic acid is CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(NCC(C)c3ccccc3)nc(-c3ccccc3)n2)CC1.

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

The InChIKey is WVKSCBAHKOSJQR-TUXUZCGSSA-N. The full InChI is InChI=1S/C32H38N6O6/c1-3-44-32(43)38-18-16-37(17-19-38)31(42)25(14-15-28(39)40)35-30(41)26-20-27(33-21-22(2)23-10-6-4-7-11-23)36-29(34-26)24-12-8-5-9-13-24/h4-13,20,22,25H,3,14-19,21H2,1-2H3,(H,35,41)(H,39,40)(H,33,34,36)/t22?,25-/m0/s1.

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

(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[2-phenyl-6-(2-phenylpropylamino)pyrimidine-4-carbonyl]amino]pentanoic acid has a molecular weight of 602.69 g/mol, XLogP of 3.62, 12 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-phenylpropylamino)pyrimidine-4-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 67463129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).