butyl 4-[(2S)-2-[(4-chloro-6-phenylpyridine-2-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate

C30H39ClN4O6 — CID 45140549

About butyl 4-[(2S)-2-[(4-chloro-6-phenylpyridine-2-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate

butyl 4-[(2S)-2-[(4-chloro-6-phenylpyridine-2-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate (PubChem CID 45140549) has the molecular formula C30H39ClN4O6 and a molecular weight of 587.12 g/mol. Its IUPAC name is butyl 4-[(2S)-2-[(4-chloro-6-phenylpyridine-2-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: butyl 4-[(2S)-2-[(4-chloro-6-phenylpyridine-2-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate
• PubChem CID: 45140549
• Molecular Formula: C30H39ClN4O6
• Molecular Weight: 587.12 g/mol
• Exact Mass: 586.26
• IUPAC Name: butyl 4-[(2S)-2-[(4-chloro-6-phenylpyridine-2-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate
• SMILES: CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)c2cc(Cl)cc(-c3ccccc3)n2)CC1
• InChI: InChI=1S/C30H39ClN4O6/c1-5-6-18-40-29(39)35-16-14-34(15-17-35)28(38)23(12-13-26(36)41-30(2,3)4)33-27(37)25-20-22(31)19-24(32-25)21-10-8-7-9-11-21/h7-11,19-20,23H,5-6,12-18H2,1-4H3,(H,33,37)/t23-/m0/s1
• InChIKey: VSESQXXZWNPADX-QHCPKHFHSA-N
• XLogP: 4.70
• TPSA: 118.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.12
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butyl 4-[(2S)-2-[(4-chloro-6-phenylpyridine-2-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate?

The IUPAC name of butyl 4-[(2S)-2-[(4-chloro-6-phenylpyridine-2-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate (CID 45140549) is butyl 4-[(2S)-2-[(4-chloro-6-phenylpyridine-2-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate.

What is the SMILES notation for butyl 4-[(2S)-2-[(4-chloro-6-phenylpyridine-2-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate?

The canonical SMILES for butyl 4-[(2S)-2-[(4-chloro-6-phenylpyridine-2-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate is CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)c2cc(Cl)cc(-c3ccccc3)n2)CC1.

What is the InChIKey of butyl 4-[(2S)-2-[(4-chloro-6-phenylpyridine-2-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate?

The InChIKey is VSESQXXZWNPADX-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H39ClN4O6/c1-5-6-18-40-29(39)35-16-14-34(15-17-35)28(38)23(12-13-26(36)41-30(2,3)4)33-27(37)25-20-22(31)19-24(32-25)21-10-8-7-9-11-21/h7-11,19-20,23H,5-6,12-18H2,1-4H3,(H,33,37)/t23-/m0/s1.

What are the key properties of butyl 4-[(2S)-2-[(4-chloro-6-phenylpyridine-2-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate?

butyl 4-[(2S)-2-[(4-chloro-6-phenylpyridine-2-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate has a molecular weight of 587.12 g/mol, XLogP of 4.70, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 4-[(2S)-2-[(4-chloro-6-phenylpyridine-2-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 45140549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).