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

C32H43N5O7 — CID 45141134

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

(4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-(1-methylpiperidin-4-yl)oxy-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid (PubChem CID 45141134) has the molecular formula C32H43N5O7 and a molecular weight of 609.72 g/mol. Its IUPAC name is (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-(1-methylpiperidin-4-yl)oxy-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-(1-methylpiperidin-4-yl)oxy-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid
• PubChem CID: 45141134
• Molecular Formula: C32H43N5O7
• Molecular Weight: 609.72 g/mol
• Exact Mass: 609.32
• IUPAC Name: (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-(1-methylpiperidin-4-yl)oxy-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid
• SMILES: CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OC3CCN(C)CC3)cc(-c3ccccc3)n2)CC1
• InChI: InChI=1S/C32H43N5O7/c1-3-4-20-43-32(42)37-18-16-36(17-19-37)31(41)26(10-11-29(38)39)34-30(40)28-22-25(44-24-12-14-35(2)15-13-24)21-27(33-28)23-8-6-5-7-9-23/h5-9,21-22,24,26H,3-4,10-20H2,1-2H3,(H,34,40)(H,38,39)/t26-/m0/s1
• InChIKey: CFWYHYMUFOIPRO-SANMLTNESA-N
• XLogP: 3.27
• TPSA: 141.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.72
LogP ≤ 5	3.27
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-(1-methylpiperidin-4-yl)oxy-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-(1-methylpiperidin-4-yl)oxy-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid (CID 45141134) is (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-(1-methylpiperidin-4-yl)oxy-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid.

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

The canonical SMILES for (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-(1-methylpiperidin-4-yl)oxy-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid is CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OC3CCN(C)CC3)cc(-c3ccccc3)n2)CC1.

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

The InChIKey is CFWYHYMUFOIPRO-SANMLTNESA-N. The full InChI is InChI=1S/C32H43N5O7/c1-3-4-20-43-32(42)37-18-16-36(17-19-37)31(41)26(10-11-29(38)39)34-30(40)28-22-25(44-24-12-14-35(2)15-13-24)21-27(33-28)23-8-6-5-7-9-23/h5-9,21-22,24,26H,3-4,10-20H2,1-2H3,(H,34,40)(H,38,39)/t26-/m0/s1.

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

(4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-(1-methylpiperidin-4-yl)oxy-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid has a molecular weight of 609.72 g/mol, XLogP of 3.27, 12 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-(1-methylpiperidin-4-yl)oxy-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 45141134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).