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

C34H47N7O7 — CID 45485958

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

(4S)-4-[[6-[4-(ethylcarbamoyl)piperidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid (PubChem CID 45485958) has the molecular formula C34H47N7O7 and a molecular weight of 665.79 g/mol. Its IUPAC name is (4S)-4-[[6-[4-(ethylcarbamoyl)piperidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[6-[4-(ethylcarbamoyl)piperidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid
• PubChem CID: 45485958
• Molecular Formula: C34H47N7O7
• Molecular Weight: 665.79 g/mol
• Exact Mass: 665.35
• IUPAC Name: (4S)-4-[[6-[4-(ethylcarbamoyl)piperidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid
• SMILES: CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(C(=O)NCC)CC3)nc(-c3ccccc3)n2)CC1
• InChI: InChI=1S/C34H47N7O7/c1-3-5-9-22-48-34(47)41-20-18-40(19-21-41)33(46)26(12-13-29(42)43)37-32(45)27-23-28(38-30(36-27)24-10-7-6-8-11-24)39-16-14-25(15-17-39)31(44)35-4-2/h6-8,10-11,23,25-26H,3-5,9,12-22H2,1-2H3,(H,35,44)(H,37,45)(H,42,43)/t26-/m0/s1
• InChIKey: IMQMUOAXQSNTDV-SANMLTNESA-N
• XLogP: 2.93
• TPSA: 174.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	665.79
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	3
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)-4-[[6-[4-(ethylcarbamoyl)piperidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid?

The IUPAC name of (4S)-4-[[6-[4-(ethylcarbamoyl)piperidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid (CID 45485958) is (4S)-4-[[6-[4-(ethylcarbamoyl)piperidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid.

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

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

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

The InChIKey is IMQMUOAXQSNTDV-SANMLTNESA-N. The full InChI is InChI=1S/C34H47N7O7/c1-3-5-9-22-48-34(47)41-20-18-40(19-21-41)33(46)26(12-13-29(42)43)37-32(45)27-23-28(38-30(36-27)24-10-7-6-8-11-24)39-16-14-25(15-17-39)31(44)35-4-2/h6-8,10-11,23,25-26H,3-5,9,12-22H2,1-2H3,(H,35,44)(H,37,45)(H,42,43)/t26-/m0/s1.

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

(4S)-4-[[6-[4-(ethylcarbamoyl)piperidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid has a molecular weight of 665.79 g/mol, XLogP of 2.93, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[6-[4-(ethylcarbamoyl)piperidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid is sourced from PubChem (CID 45485958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).