2-naphthalen-1-ylethyl 4-[(1R)-1-[(4-methoxyphenyl)sulfonyl-(pyridin-4-ylmethyl)amino]-2-[(2-methylpropan-2-yl)oxyamino]-2-oxoethyl]piperidine-1-carboxylate

C37H44N4O7S — CID 18665834

About 2-naphthalen-1-ylethyl 4-[(1R)-1-[(4-methoxyphenyl)sulfonyl-(pyridin-4-ylmethyl)amino]-2-[(2-methylpropan-2-yl)oxyamino]-2-oxoethyl]piperidine-1-carboxylate

2-naphthalen-1-ylethyl 4-[(1R)-1-[(4-methoxyphenyl)sulfonyl-(pyridin-4-ylmethyl)amino]-2-[(2-methylpropan-2-yl)oxyamino]-2-oxoethyl]piperidine-1-carboxylate (PubChem CID 18665834) has the molecular formula C37H44N4O7S and a molecular weight of 688.85 g/mol. Its IUPAC name is 2-naphthalen-1-ylethyl 4-[(1R)-1-[(4-methoxyphenyl)sulfonyl-(pyridin-4-ylmethyl)amino]-2-[(2-methylpropan-2-yl)oxyamino]-2-oxoethyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: 2-naphthalen-1-ylethyl 4-[(1R)-1-[(4-methoxyphenyl)sulfonyl-(pyridin-4-ylmethyl)amino]-2-[(2-methylpropan-2-yl)oxyamino]-2-oxoethyl]piperidine-1-carboxylate
• PubChem CID: 18665834
• Molecular Formula: C37H44N4O7S
• Molecular Weight: 688.85 g/mol
• Exact Mass: 688.29
• IUPAC Name: 2-naphthalen-1-ylethyl 4-[(1R)-1-[(4-methoxyphenyl)sulfonyl-(pyridin-4-ylmethyl)amino]-2-[(2-methylpropan-2-yl)oxyamino]-2-oxoethyl]piperidine-1-carboxylate
• SMILES: COc1ccc(S(=O)(=O)N(Cc2ccncc2)[C@@H](C(=O)NOC(C)(C)C)C2CCN(C(=O)OCCc3cccc4ccccc34)CC2)cc1
• InChI: InChI=1S/C37H44N4O7S/c1-37(2,3)48-39-35(42)34(41(26-27-16-21-38-22-17-27)49(44,45)32-14-12-31(46-4)13-15-32)30-18-23-40(24-19-30)36(43)47-25-20-29-10-7-9-28-8-5-6-11-33(28)29/h5-17,21-22,30,34H,18-20,23-26H2,1-4H3,(H,39,42)/t34-/m1/s1
• InChIKey: JGAWOHVTHQEGKN-UUWRZZSWSA-N
• XLogP: 5.74
• TPSA: 127.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.85
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-naphthalen-1-ylethyl 4-[(1R)-1-[(4-methoxyphenyl)sulfonyl-(pyridin-4-ylmethyl)amino]-2-[(2-methylpropan-2-yl)oxyamino]-2-oxoethyl]piperidine-1-carboxylate?

The IUPAC name of 2-naphthalen-1-ylethyl 4-[(1R)-1-[(4-methoxyphenyl)sulfonyl-(pyridin-4-ylmethyl)amino]-2-[(2-methylpropan-2-yl)oxyamino]-2-oxoethyl]piperidine-1-carboxylate (CID 18665834) is 2-naphthalen-1-ylethyl 4-[(1R)-1-[(4-methoxyphenyl)sulfonyl-(pyridin-4-ylmethyl)amino]-2-[(2-methylpropan-2-yl)oxyamino]-2-oxoethyl]piperidine-1-carboxylate.

What is the SMILES notation for 2-naphthalen-1-ylethyl 4-[(1R)-1-[(4-methoxyphenyl)sulfonyl-(pyridin-4-ylmethyl)amino]-2-[(2-methylpropan-2-yl)oxyamino]-2-oxoethyl]piperidine-1-carboxylate?

The canonical SMILES for 2-naphthalen-1-ylethyl 4-[(1R)-1-[(4-methoxyphenyl)sulfonyl-(pyridin-4-ylmethyl)amino]-2-[(2-methylpropan-2-yl)oxyamino]-2-oxoethyl]piperidine-1-carboxylate is COc1ccc(S(=O)(=O)N(Cc2ccncc2)[C@@H](C(=O)NOC(C)(C)C)C2CCN(C(=O)OCCc3cccc4ccccc34)CC2)cc1.

What is the InChIKey of 2-naphthalen-1-ylethyl 4-[(1R)-1-[(4-methoxyphenyl)sulfonyl-(pyridin-4-ylmethyl)amino]-2-[(2-methylpropan-2-yl)oxyamino]-2-oxoethyl]piperidine-1-carboxylate?

The InChIKey is JGAWOHVTHQEGKN-UUWRZZSWSA-N. The full InChI is InChI=1S/C37H44N4O7S/c1-37(2,3)48-39-35(42)34(41(26-27-16-21-38-22-17-27)49(44,45)32-14-12-31(46-4)13-15-32)30-18-23-40(24-19-30)36(43)47-25-20-29-10-7-9-28-8-5-6-11-33(28)29/h5-17,21-22,30,34H,18-20,23-26H2,1-4H3,(H,39,42)/t34-/m1/s1.

What are the key properties of 2-naphthalen-1-ylethyl 4-[(1R)-1-[(4-methoxyphenyl)sulfonyl-(pyridin-4-ylmethyl)amino]-2-[(2-methylpropan-2-yl)oxyamino]-2-oxoethyl]piperidine-1-carboxylate?

2-naphthalen-1-ylethyl 4-[(1R)-1-[(4-methoxyphenyl)sulfonyl-(pyridin-4-ylmethyl)amino]-2-[(2-methylpropan-2-yl)oxyamino]-2-oxoethyl]piperidine-1-carboxylate has a molecular weight of 688.85 g/mol, XLogP of 5.74, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-naphthalen-1-ylethyl 4-[(1R)-1-[(4-methoxyphenyl)sulfonyl-(pyridin-4-ylmethyl)amino]-2-[(2-methylpropan-2-yl)oxyamino]-2-oxoethyl]piperidine-1-carboxylate is sourced from PubChem (CID 18665834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).