(2S,4S)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,2,5-trimethyl-4-[(4-methylphenyl)sulfonylamino]hexanamide

C25H36N2O4S — CID 11026921

IUPAC(2S,4S)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,2,5-trimethyl-4-[(4-methylphenyl)sulfonylamino]hexanamide
SMILESCc1ccc(S(=O)(=O)N[C@@H](C[C@H](C)C(=O)N(C)[C@@H](C)[C@@H](O)c2ccccc2)C(C)C)cc1
InChIInChI=1S/C25H36N2O4S/c1-17(2)23(26-32(30,31)22-14-12-18(3)13-15-22)16-19(4)25(29)27(6)20(5)24(28)21-10-8-7-9-11-21/h7-15,17,19-20,23-24,26,28H,16H2,1-6H3/t19-,20-,23-,24+/m0/s1
InChIKeyXTKMKGUPVDFMOV-NVXDSCFRSA-N
MW460.64 g/mol
LogP3.90
Rot. Bonds10

About (2S,4S)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,2,5-trimethyl-4-[(4-methylphenyl)sulfonylamino]hexanamide

(2S,4S)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,2,5-trimethyl-4-[(4-methylphenyl)sulfonylamino]hexanamide (PubChem CID 11026921) has the molecular formula C25H36N2O4S and a molecular weight of 460.64 g/mol. Its IUPAC name is (2S,4S)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,2,5-trimethyl-4-[(4-methylphenyl)sulfonylamino]hexanamide.

Molecular Properties

Compound Name(2S,4S)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,2,5-trimethyl-4-[(4-methylphenyl)sulfonylamino]hexanamide
PubChem CID11026921
Molecular FormulaC25H36N2O4S
Molecular Weight460.64 g/mol
Exact Mass460.24
IUPAC Name(2S,4S)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,2,5-trimethyl-4-[(4-methylphenyl)sulfonylamino]hexanamide
SMILESCc1ccc(S(=O)(=O)N[C@@H](C[C@H](C)C(=O)N(C)[C@@H](C)[C@@H](O)c2ccccc2)C(C)C)cc1
InChIInChI=1S/C25H36N2O4S/c1-17(2)23(26-32(30,31)22-14-12-18(3)13-15-22)16-19(4)25(29)27(6)20(5)24(28)21-10-8-7-9-11-21/h7-15,17,19-20,23-24,26,28H,16H2,1-6H3/t19-,20-,23-,24+/m0/s1
InChIKeyXTKMKGUPVDFMOV-NVXDSCFRSA-N
XLogP3.90
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.64
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Hydroxyhexamide
CID 18497
(2S)-6-[[(2S)-2-hydroxy-3-phenyl-propanoyl]amino]-2-[isobutyl(p-tolylsulfonyl)amino]hexanoic acid
CID 513411
(2S)-6-(benzyloxycarbonylamino)-2-[isobutyl(p-tolylsulfonyl)amino]hexanoic acid
CID 513409
(3R)-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]piperidine-3-carboxamide
CID 164610668
(3R)-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]-1-methylpiperidine-3-carboxamide
CID 164617175
N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[2-methoxyethyl-[(3S)-oxolan-3-yl]amino]acetamide
CID 134815213
N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[[(3S)-oxolan-3-yl]amino]acetamide
CID 134815362
2-[[2-[[(2S,3R)-3-hydroxy-4-[[4-(hydroxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-2-oxoethyl]-[(3S)-oxolan-3-yl]amino]acetamide
CID 134815522
2-Hydroxy-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-phenylethanone
CID 53383798
2-[[2-(dimethylamino)-2-oxoethyl]-[(3S)-oxolan-3-yl]amino]-N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]acetamide
CID 134815284
N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[methylsulfonyl-[(3S)-oxolan-3-yl]amino]acetamide
CID 134815412
N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]piperidine-4-carboxamide
CID 164609032

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,2,5-trimethyl-4-[(4-methylphenyl)sulfonylamino]hexanamide?
The IUPAC name of (2S,4S)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,2,5-trimethyl-4-[(4-methylphenyl)sulfonylamino]hexanamide (CID 11026921) is (2S,4S)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,2,5-trimethyl-4-[(4-methylphenyl)sulfonylamino]hexanamide.
What is the SMILES notation for (2S,4S)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,2,5-trimethyl-4-[(4-methylphenyl)sulfonylamino]hexanamide?
The canonical SMILES for (2S,4S)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,2,5-trimethyl-4-[(4-methylphenyl)sulfonylamino]hexanamide is Cc1ccc(S(=O)(=O)N[C@@H](C[C@H](C)C(=O)N(C)[C@@H](C)[C@@H](O)c2ccccc2)C(C)C)cc1.
What is the InChIKey of (2S,4S)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,2,5-trimethyl-4-[(4-methylphenyl)sulfonylamino]hexanamide?
The InChIKey is XTKMKGUPVDFMOV-NVXDSCFRSA-N. The full InChI is InChI=1S/C25H36N2O4S/c1-17(2)23(26-32(30,31)22-14-12-18(3)13-15-22)16-19(4)25(29)27(6)20(5)24(28)21-10-8-7-9-11-21/h7-15,17,19-20,23-24,26,28H,16H2,1-6H3/t19-,20-,23-,24+/m0/s1.
What are the key properties of (2S,4S)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,2,5-trimethyl-4-[(4-methylphenyl)sulfonylamino]hexanamide?
(2S,4S)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,2,5-trimethyl-4-[(4-methylphenyl)sulfonylamino]hexanamide has a molecular weight of 460.64 g/mol, XLogP of 3.90, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,2,5-trimethyl-4-[(4-methylphenyl)sulfonylamino]hexanamide is sourced from PubChem (CID 11026921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).