(4S)-4-[(4-butoxy-6-phenylpyridine-2-carbonyl)amino]-5-oxo-5-(4-prop-2-enoxycarbonylpiperazin-1-yl)pentanoic acid

C29H36N4O7 — CID 45273811

About (4S)-4-[(4-butoxy-6-phenylpyridine-2-carbonyl)amino]-5-oxo-5-(4-prop-2-enoxycarbonylpiperazin-1-yl)pentanoic acid

(4S)-4-[(4-butoxy-6-phenylpyridine-2-carbonyl)amino]-5-oxo-5-(4-prop-2-enoxycarbonylpiperazin-1-yl)pentanoic acid (PubChem CID 45273811) has the molecular formula C29H36N4O7 and a molecular weight of 552.63 g/mol. Its IUPAC name is (4S)-4-[(4-butoxy-6-phenylpyridine-2-carbonyl)amino]-5-oxo-5-(4-prop-2-enoxycarbonylpiperazin-1-yl)pentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[(4-butoxy-6-phenylpyridine-2-carbonyl)amino]-5-oxo-5-(4-prop-2-enoxycarbonylpiperazin-1-yl)pentanoic acid
• PubChem CID: 45273811
• Molecular Formula: C29H36N4O7
• Molecular Weight: 552.63 g/mol
• Exact Mass: 552.26
• IUPAC Name: (4S)-4-[(4-butoxy-6-phenylpyridine-2-carbonyl)amino]-5-oxo-5-(4-prop-2-enoxycarbonylpiperazin-1-yl)pentanoic acid
• SMILES: C=CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCCCC)cc(-c3ccccc3)n2)CC1
• InChI: InChI=1S/C29H36N4O7/c1-3-5-18-39-22-19-24(21-9-7-6-8-10-21)30-25(20-22)27(36)31-23(11-12-26(34)35)28(37)32-13-15-33(16-14-32)29(38)40-17-4-2/h4,6-10,19-20,23H,2-3,5,11-18H2,1H3,(H,31,36)(H,34,35)/t23-/m0/s1
• InChIKey: PZXINSAKKCOUDA-QHCPKHFHSA-N
• XLogP: 3.36
• TPSA: 138.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.63
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (4S)-4-[(4-butoxy-6-phenylpyridine-2-carbonyl)amino]-5-oxo-5-(4-prop-2-enoxycarbonylpiperazin-1-yl)pentanoic acid (CID 45273811) is (4S)-4-[(4-butoxy-6-phenylpyridine-2-carbonyl)amino]-5-oxo-5-(4-prop-2-enoxycarbonylpiperazin-1-yl)pentanoic acid.

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

The canonical SMILES for (4S)-4-[(4-butoxy-6-phenylpyridine-2-carbonyl)amino]-5-oxo-5-(4-prop-2-enoxycarbonylpiperazin-1-yl)pentanoic acid is C=CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCCCC)cc(-c3ccccc3)n2)CC1.

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

The InChIKey is PZXINSAKKCOUDA-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H36N4O7/c1-3-5-18-39-22-19-24(21-9-7-6-8-10-21)30-25(20-22)27(36)31-23(11-12-26(34)35)28(37)32-13-15-33(16-14-32)29(38)40-17-4-2/h4,6-10,19-20,23H,2-3,5,11-18H2,1H3,(H,31,36)(H,34,35)/t23-/m0/s1.

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

(4S)-4-[(4-butoxy-6-phenylpyridine-2-carbonyl)amino]-5-oxo-5-(4-prop-2-enoxycarbonylpiperazin-1-yl)pentanoic acid has a molecular weight of 552.63 g/mol, XLogP of 3.36, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[(4-butoxy-6-phenylpyridine-2-carbonyl)amino]-5-oxo-5-(4-prop-2-enoxycarbonylpiperazin-1-yl)pentanoic acid is sourced from PubChem (CID 45273811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).