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

C35H48N6O7 — CID 46232890

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

(4S)-4-[[4-[4-(ethylcarbamoyl)piperidin-1-yl]-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid (PubChem CID 46232890) has the molecular formula C35H48N6O7 and a molecular weight of 664.80 g/mol. Its IUPAC name is (4S)-4-[[4-[4-(ethylcarbamoyl)piperidin-1-yl]-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[4-[4-(ethylcarbamoyl)piperidin-1-yl]-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid
• PubChem CID: 46232890
• Molecular Formula: C35H48N6O7
• Molecular Weight: 664.80 g/mol
• Exact Mass: 664.36
• IUPAC Name: (4S)-4-[[4-[4-(ethylcarbamoyl)piperidin-1-yl]-6-phenylpyridine-2-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)cc(-c3ccccc3)n2)CC1
• InChI: InChI=1S/C35H48N6O7/c1-3-5-9-22-48-35(47)41-20-18-40(19-21-41)34(46)28(12-13-31(42)43)38-33(45)30-24-27(23-29(37-30)25-10-7-6-8-11-25)39-16-14-26(15-17-39)32(44)36-4-2/h6-8,10-11,23-24,26,28H,3-5,9,12-22H2,1-2H3,(H,36,44)(H,38,45)(H,42,43)/t28-/m0/s1
• InChIKey: AQONGNHQJIAODR-NDEPHWFRSA-N
• XLogP: 3.54
• TPSA: 161.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	664.80
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (4S)-4-[[4-[4-(ethylcarbamoyl)piperidin-1-yl]-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid (CID 46232890) is (4S)-4-[[4-[4-(ethylcarbamoyl)piperidin-1-yl]-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid.

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

The canonical SMILES for (4S)-4-[[4-[4-(ethylcarbamoyl)piperidin-1-yl]-6-phenylpyridine-2-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)cc(-c3ccccc3)n2)CC1.

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

The InChIKey is AQONGNHQJIAODR-NDEPHWFRSA-N. The full InChI is InChI=1S/C35H48N6O7/c1-3-5-9-22-48-35(47)41-20-18-40(19-21-41)34(46)28(12-13-31(42)43)38-33(45)30-24-27(23-29(37-30)25-10-7-6-8-11-25)39-16-14-26(15-17-39)32(44)36-4-2/h6-8,10-11,23-24,26,28H,3-5,9,12-22H2,1-2H3,(H,36,44)(H,38,45)(H,42,43)/t28-/m0/s1.

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

(4S)-4-[[4-[4-(ethylcarbamoyl)piperidin-1-yl]-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid has a molecular weight of 664.80 g/mol, XLogP of 3.54, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[4-[4-(ethylcarbamoyl)piperidin-1-yl]-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid is sourced from PubChem (CID 46232890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).