(4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-(dimethylcarbamoyloxy)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid

C29H37N5O8 — CID 45140551

About (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-(dimethylcarbamoyloxy)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid

(4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-(dimethylcarbamoyloxy)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid (PubChem CID 45140551) has the molecular formula C29H37N5O8 and a molecular weight of 583.64 g/mol. Its IUPAC name is (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-(dimethylcarbamoyloxy)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-(dimethylcarbamoyloxy)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid
• PubChem CID: 45140551
• Molecular Formula: C29H37N5O8
• Molecular Weight: 583.64 g/mol
• Exact Mass: 583.26
• IUPAC Name: (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-(dimethylcarbamoyloxy)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid
• SMILES: CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OC(=O)N(C)C)cc(-c3ccccc3)n2)CC1
• InChI: InChI=1S/C29H37N5O8/c1-4-5-17-41-29(40)34-15-13-33(14-16-34)27(38)22(11-12-25(35)36)31-26(37)24-19-21(42-28(39)32(2)3)18-23(30-24)20-9-7-6-8-10-20/h6-10,18-19,22H,4-5,11-17H2,1-3H3,(H,31,37)(H,35,36)/t22-/m0/s1
• InChIKey: XXPAYSATRCQXOB-QFIPXVFZSA-N
• XLogP: 2.85
• TPSA: 158.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.64
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	2
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)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-(dimethylcarbamoyloxy)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-(dimethylcarbamoyloxy)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid (CID 45140551) is (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-(dimethylcarbamoyloxy)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-(dimethylcarbamoyloxy)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-(dimethylcarbamoyloxy)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid is CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OC(=O)N(C)C)cc(-c3ccccc3)n2)CC1.

What is the InChIKey of (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-(dimethylcarbamoyloxy)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid?

The InChIKey is XXPAYSATRCQXOB-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H37N5O8/c1-4-5-17-41-29(40)34-15-13-33(14-16-34)27(38)22(11-12-25(35)36)31-26(37)24-19-21(42-28(39)32(2)3)18-23(30-24)20-9-7-6-8-10-20/h6-10,18-19,22H,4-5,11-17H2,1-3H3,(H,31,37)(H,35,36)/t22-/m0/s1.

What are the key properties of (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-(dimethylcarbamoyloxy)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid?

(4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-(dimethylcarbamoyloxy)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid has a molecular weight of 583.64 g/mol, XLogP of 2.85, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-(dimethylcarbamoyloxy)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 45140551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).