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

C28H41N3O5S — CID 164619121

IUPAC(3R)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-1-methylpiperidine-3-carboxamide
SMILESCOc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN(C)C2)cc1
InChIInChI=1S/C28H41N3O5S/c1-21(2)18-31(37(34,35)25-14-12-24(36-4)13-15-25)20-27(32)26(17-22-9-6-5-7-10-22)29-28(33)23-11-8-16-30(3)19-23/h5-7,9-10,12-15,21,23,26-27,32H,8,11,16-20H2,1-4H3,(H,29,33)/t23-,26+,27-/m1/s1
InChIKeyKGNBXGDXRKLBII-DURWQBQJSA-N
MW531.72 g/mol
LogP2.77
Rot. Bonds12

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

(3R)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-1-methylpiperidine-3-carboxamide (PubChem CID 164619121) has the molecular formula C28H41N3O5S and a molecular weight of 531.72 g/mol. Its IUPAC name is (3R)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-1-methylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-1-methylpiperidine-3-carboxamide
PubChem CID164619121
Molecular FormulaC28H41N3O5S
Molecular Weight531.72 g/mol
Exact Mass531.28
IUPAC Name(3R)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-1-methylpiperidine-3-carboxamide
SMILESCOc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN(C)C2)cc1
InChIInChI=1S/C28H41N3O5S/c1-21(2)18-31(37(34,35)25-14-12-24(36-4)13-15-25)20-27(32)26(17-22-9-6-5-7-10-22)29-28(33)23-11-8-16-30(3)19-23/h5-7,9-10,12-15,21,23,26-27,32H,8,11,16-20H2,1-4H3,(H,29,33)/t23-,26+,27-/m1/s1
InChIKeyKGNBXGDXRKLBII-DURWQBQJSA-N
XLogP2.77
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.72
LogP ≤ 52.77
H-Bond Donors ≤ 52
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]-1-methylpiperidine-3-carboxamide?
The IUPAC name of (3R)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-1-methylpiperidine-3-carboxamide (CID 164619121) is (3R)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-1-methylpiperidine-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]-1-methylpiperidine-3-carboxamide?
The canonical SMILES for (3R)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-1-methylpiperidine-3-carboxamide is COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN(C)C2)cc1.
What is the InChIKey of (3R)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-1-methylpiperidine-3-carboxamide?
The InChIKey is KGNBXGDXRKLBII-DURWQBQJSA-N. The full InChI is InChI=1S/C28H41N3O5S/c1-21(2)18-31(37(34,35)25-14-12-24(36-4)13-15-25)20-27(32)26(17-22-9-6-5-7-10-22)29-28(33)23-11-8-16-30(3)19-23/h5-7,9-10,12-15,21,23,26-27,32H,8,11,16-20H2,1-4H3,(H,29,33)/t23-,26+,27-/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]-1-methylpiperidine-3-carboxamide?
(3R)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-1-methylpiperidine-3-carboxamide has a molecular weight of 531.72 g/mol, XLogP of 2.77, 12 rotatable bonds, 2 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]-1-methylpiperidine-3-carboxamide is sourced from PubChem (CID 164619121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).