(3R)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]piperidine-3-carboxamide

C27H39N3O5S — CID 164626858

IUPAC(3R)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]piperidine-3-carboxamide
SMILESCOc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCNC2)cc1
InChIInChI=1S/C27H39N3O5S/c1-20(2)18-30(36(33,34)24-13-11-23(35-3)12-14-24)19-26(31)25(16-21-8-5-4-6-9-21)29-27(32)22-10-7-15-28-17-22/h4-6,8-9,11-14,20,22,25-26,28,31H,7,10,15-19H2,1-3H3,(H,29,32)/t22-,25+,26-/m1/s1
InChIKeyWZCSZCGNEYLDGF-ZSQFBXSQSA-N
MW517.69 g/mol
LogP2.43
Rot. Bonds12

About (3R)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]piperidine-3-carboxamide

(3R)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]piperidine-3-carboxamide (PubChem CID 164626858) has the molecular formula C27H39N3O5S and a molecular weight of 517.69 g/mol. Its IUPAC name is (3R)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]piperidine-3-carboxamide
PubChem CID164626858
Molecular FormulaC27H39N3O5S
Molecular Weight517.69 g/mol
Exact Mass517.26
IUPAC Name(3R)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]piperidine-3-carboxamide
SMILESCOc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCNC2)cc1
InChIInChI=1S/C27H39N3O5S/c1-20(2)18-30(36(33,34)24-13-11-23(35-3)12-14-24)19-26(31)25(16-21-8-5-4-6-9-21)29-27(32)22-10-7-15-28-17-22/h4-6,8-9,11-14,20,22,25-26,28,31H,7,10,15-19H2,1-3H3,(H,29,32)/t22-,25+,26-/m1/s1
InChIKeyWZCSZCGNEYLDGF-ZSQFBXSQSA-N
XLogP2.43
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.69
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]piperidine-3-carboxamide?
The IUPAC name of (3R)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]piperidine-3-carboxamide (CID 164626858) is (3R)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]piperidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]piperidine-3-carboxamide?
The canonical SMILES for (3R)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]piperidine-3-carboxamide is COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCNC2)cc1.
What is the InChIKey of (3R)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]piperidine-3-carboxamide?
The InChIKey is WZCSZCGNEYLDGF-ZSQFBXSQSA-N. The full InChI is InChI=1S/C27H39N3O5S/c1-20(2)18-30(36(33,34)24-13-11-23(35-3)12-14-24)19-26(31)25(16-21-8-5-4-6-9-21)29-27(32)22-10-7-15-28-17-22/h4-6,8-9,11-14,20,22,25-26,28,31H,7,10,15-19H2,1-3H3,(H,29,32)/t22-,25+,26-/m1/s1.
What are the key properties of (3R)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]piperidine-3-carboxamide?
(3R)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]piperidine-3-carboxamide has a molecular weight of 517.69 g/mol, XLogP of 2.43, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]piperidine-3-carboxamide is sourced from PubChem (CID 164626858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).