(4S)-5-oxo-4-[[6-[4-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid

C36H49N7O7 — CID 45485952

About (4S)-5-oxo-4-[[6-[4-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid

(4S)-5-oxo-4-[[6-[4-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid (PubChem CID 45485952) has the molecular formula C36H49N7O7 and a molecular weight of 691.83 g/mol. Its IUPAC name is (4S)-5-oxo-4-[[6-[4-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-oxo-4-[[6-[4-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid
• PubChem CID: 45485952
• Molecular Formula: C36H49N7O7
• Molecular Weight: 691.83 g/mol
• Exact Mass: 691.37
• IUPAC Name: (4S)-5-oxo-4-[[6-[4-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid
• SMILES: CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(CN4CCCC4=O)CC3)nc(-c3ccccc3)n2)CC1
• InChI: InChI=1S/C36H49N7O7/c1-2-3-7-23-50-36(49)42-21-19-41(20-22-42)35(48)28(12-13-32(45)46)38-34(47)29-24-30(39-33(37-29)27-9-5-4-6-10-27)40-17-14-26(15-18-40)25-43-16-8-11-31(43)44/h4-6,9-10,24,26,28H,2-3,7-8,11-23,25H2,1H3,(H,38,47)(H,45,46)/t28-/m0/s1
• InChIKey: DTAZYZLLWLLXMF-NDEPHWFRSA-N
• XLogP: 3.42
• TPSA: 165.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	691.83
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	2
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-4-[[6-[4-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid?

The IUPAC name of (4S)-5-oxo-4-[[6-[4-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid (CID 45485952) is (4S)-5-oxo-4-[[6-[4-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid.

What is the SMILES notation for (4S)-5-oxo-4-[[6-[4-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid?

The canonical SMILES for (4S)-5-oxo-4-[[6-[4-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid is CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(CN4CCCC4=O)CC3)nc(-c3ccccc3)n2)CC1.

What is the InChIKey of (4S)-5-oxo-4-[[6-[4-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid?

The InChIKey is DTAZYZLLWLLXMF-NDEPHWFRSA-N. The full InChI is InChI=1S/C36H49N7O7/c1-2-3-7-23-50-36(49)42-21-19-41(20-22-42)35(48)28(12-13-32(45)46)38-34(47)29-24-30(39-33(37-29)27-9-5-4-6-10-27)40-17-14-26(15-18-40)25-43-16-8-11-31(43)44/h4-6,9-10,24,26,28H,2-3,7-8,11-23,25H2,1H3,(H,38,47)(H,45,46)/t28-/m0/s1.

What are the key properties of (4S)-5-oxo-4-[[6-[4-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid?

(4S)-5-oxo-4-[[6-[4-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid has a molecular weight of 691.83 g/mol, XLogP of 3.42, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-oxo-4-[[6-[4-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid is sourced from PubChem (CID 45485952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).