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

IUPAC2-naphthalen-1-ylethyl 4-[(1R)-1-[(4-methoxyphenyl)sulfonyl-(pyridin-4-ylmethyl)amino]-2-[(2-methylpropan-2-yl)oxyamino]-2-oxoethyl]piperidine-1-carboxylate
SMILESCOc1ccc(S(=O)(=O)N(Cc2ccncc2)[C@@H](C(=O)NOC(C)(C)C)C2CCN(C(=O)OCCc3cccc4ccccc34)CC2)cc1
InChIInChI=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
InChIKeyJGAWOHVTHQEGKN-UUWRZZSWSA-N
MW688.85 g/mol
LogP5.74
Rot. Bonds12

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 Name2-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 CID18665834
Molecular FormulaC37H44N4O7S
Molecular Weight688.85 g/mol
Exact Mass688.29
IUPAC Name2-naphthalen-1-ylethyl 4-[(1R)-1-[(4-methoxyphenyl)sulfonyl-(pyridin-4-ylmethyl)amino]-2-[(2-methylpropan-2-yl)oxyamino]-2-oxoethyl]piperidine-1-carboxylate
SMILESCOc1ccc(S(=O)(=O)N(Cc2ccncc2)[C@@H](C(=O)NOC(C)(C)C)C2CCN(C(=O)OCCc3cccc4ccccc34)CC2)cc1
InChIInChI=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
InChIKeyJGAWOHVTHQEGKN-UUWRZZSWSA-N
XLogP5.74
TPSA127.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.85
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-cyclohexyl-2-[(4-methoxyphenyl)sulfonyl-(pyridin-4-ylmethyl)amino]-N-[(2-methylpropan-2-yl)oxy]acetamide
CID 22860040
(2R)-N-hydroxy-2-(4-methoxycyclohexyl)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-4-ylmethyl)amino]acetamide
CID 18661090
2-(4-butoxycyclohexyl)-N-hydroxy-2-[(4-methoxyphenyl)sulfonyl-(pyridin-4-ylmethyl)amino]acetamide
CID 19077684
(2R)-N-hydroxy-2-[(4-methoxyphenyl)sulfonyl-(pyridin-4-ylmethyl)amino]-2-[4-(2-methylpropoxy)cyclohexyl]acetamide;hydrochloride
CID 18661099
N-hydroxy-2-[(4-methoxyphenyl)sulfonyl-(pyridin-4-ylmethyl)amino]-2-(oxan-2-yl)acetamide
CID 19036044
(2R)-2-(4-ethoxycyclohexyl)-2-[(4-ethoxyphenyl)sulfonyl-(pyridin-4-ylmethyl)amino]-N-hydroxyacetamide
CID 18661071
2-[(4-ethoxyphenyl)sulfonyl-(pyridin-4-ylmethyl)amino]-N-hydroxy-2-(4-propoxycyclohexyl)acetamide;hydrochloride
CID 19077677
tert-butyl (2R)-2-cyclohexyl-2-[(4-methoxyphenyl)sulfonyl-(2-pyridin-2-ylethyl)amino]acetate
CID 22860044
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-2-(oxocan-4-yl)acetamide
CID 22907074
(2R)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-N-(2-sulfanylpropan-2-yloxy)butanamide
CID 163599625
N-benzyl-N-(1-cyclopropylethyl)-4-methoxybenzenesulfonamide
CID 4825022
tert-butyl (2S)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]butanoate
CID 70956889

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).