(4S)-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)-4-[[2-phenyl-6-(pyrrolidin-3-ylmethylamino)pyrimidine-4-carbonyl]amino]pentanoic acid

C31H43N7O6 — CID 45485892

About (4S)-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)-4-[[2-phenyl-6-(pyrrolidin-3-ylmethylamino)pyrimidine-4-carbonyl]amino]pentanoic acid

(4S)-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)-4-[[2-phenyl-6-(pyrrolidin-3-ylmethylamino)pyrimidine-4-carbonyl]amino]pentanoic acid (PubChem CID 45485892) has the molecular formula C31H43N7O6 and a molecular weight of 609.73 g/mol. Its IUPAC name is (4S)-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)-4-[[2-phenyl-6-(pyrrolidin-3-ylmethylamino)pyrimidine-4-carbonyl]amino]pentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)-4-[[2-phenyl-6-(pyrrolidin-3-ylmethylamino)pyrimidine-4-carbonyl]amino]pentanoic acid
• PubChem CID: 45485892
• Molecular Formula: C31H43N7O6
• Molecular Weight: 609.73 g/mol
• Exact Mass: 609.33
• IUPAC Name: (4S)-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)-4-[[2-phenyl-6-(pyrrolidin-3-ylmethylamino)pyrimidine-4-carbonyl]amino]pentanoic acid
• SMILES: CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(NCC3CCNC3)nc(-c3ccccc3)n2)CC1
• InChI: InChI=1S/C31H43N7O6/c1-2-3-7-18-44-31(43)38-16-14-37(15-17-38)30(42)24(10-11-27(39)40)35-29(41)25-19-26(33-21-22-12-13-32-20-22)36-28(34-25)23-8-5-4-6-9-23/h4-6,8-9,19,22,24,32H,2-3,7,10-18,20-21H2,1H3,(H,35,41)(H,39,40)(H,33,34,36)/t22?,24-/m0/s1
• InChIKey: UUKHGIDCLJQJBK-GITCGBDTSA-N
• XLogP: 2.60
• TPSA: 166.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.73
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)-4-[[2-phenyl-6-(pyrrolidin-3-ylmethylamino)pyrimidine-4-carbonyl]amino]pentanoic acid?

The IUPAC name of (4S)-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)-4-[[2-phenyl-6-(pyrrolidin-3-ylmethylamino)pyrimidine-4-carbonyl]amino]pentanoic acid (CID 45485892) is (4S)-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)-4-[[2-phenyl-6-(pyrrolidin-3-ylmethylamino)pyrimidine-4-carbonyl]amino]pentanoic acid.

What is the SMILES notation for (4S)-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)-4-[[2-phenyl-6-(pyrrolidin-3-ylmethylamino)pyrimidine-4-carbonyl]amino]pentanoic acid?

The canonical SMILES for (4S)-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)-4-[[2-phenyl-6-(pyrrolidin-3-ylmethylamino)pyrimidine-4-carbonyl]amino]pentanoic acid is CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(NCC3CCNC3)nc(-c3ccccc3)n2)CC1.

What is the InChIKey of (4S)-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)-4-[[2-phenyl-6-(pyrrolidin-3-ylmethylamino)pyrimidine-4-carbonyl]amino]pentanoic acid?

The InChIKey is UUKHGIDCLJQJBK-GITCGBDTSA-N. The full InChI is InChI=1S/C31H43N7O6/c1-2-3-7-18-44-31(43)38-16-14-37(15-17-38)30(42)24(10-11-27(39)40)35-29(41)25-19-26(33-21-22-12-13-32-20-22)36-28(34-25)23-8-5-4-6-9-23/h4-6,8-9,19,22,24,32H,2-3,7,10-18,20-21H2,1H3,(H,35,41)(H,39,40)(H,33,34,36)/t22?,24-/m0/s1.

What are the key properties of (4S)-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)-4-[[2-phenyl-6-(pyrrolidin-3-ylmethylamino)pyrimidine-4-carbonyl]amino]pentanoic acid?

(4S)-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)-4-[[2-phenyl-6-(pyrrolidin-3-ylmethylamino)pyrimidine-4-carbonyl]amino]pentanoic acid has a molecular weight of 609.73 g/mol, XLogP of 2.60, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)-4-[[2-phenyl-6-(pyrrolidin-3-ylmethylamino)pyrimidine-4-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 45485892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).