(2S,4R)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,2-dimethyl-4-[(4-methylphenyl)sulfonylamino]-5-phenylpentanamide

C29H36N2O4S — CID 11049461

IUPAC(2S,4R)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,2-dimethyl-4-[(4-methylphenyl)sulfonylamino]-5-phenylpentanamide
SMILESCc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)N(C)[C@@H](C)[C@@H](O)c2ccccc2)cc1
InChIInChI=1S/C29H36N2O4S/c1-21-15-17-27(18-16-21)36(34,35)30-26(20-24-11-7-5-8-12-24)19-22(2)29(33)31(4)23(3)28(32)25-13-9-6-10-14-25/h5-18,22-23,26,28,30,32H,19-20H2,1-4H3/t22-,23-,26+,28+/m0/s1
InChIKeySJQZUHWAMFXKEM-YAFZCOTISA-N
MW508.68 g/mol
LogP4.49
Rot. Bonds11

About (2S,4R)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,2-dimethyl-4-[(4-methylphenyl)sulfonylamino]-5-phenylpentanamide

(2S,4R)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,2-dimethyl-4-[(4-methylphenyl)sulfonylamino]-5-phenylpentanamide (PubChem CID 11049461) has the molecular formula C29H36N2O4S and a molecular weight of 508.68 g/mol. Its IUPAC name is (2S,4R)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,2-dimethyl-4-[(4-methylphenyl)sulfonylamino]-5-phenylpentanamide.

Molecular Properties

Compound Name(2S,4R)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,2-dimethyl-4-[(4-methylphenyl)sulfonylamino]-5-phenylpentanamide
PubChem CID11049461
Molecular FormulaC29H36N2O4S
Molecular Weight508.68 g/mol
Exact Mass508.24
IUPAC Name(2S,4R)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,2-dimethyl-4-[(4-methylphenyl)sulfonylamino]-5-phenylpentanamide
SMILESCc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)N(C)[C@@H](C)[C@@H](O)c2ccccc2)cc1
InChIInChI=1S/C29H36N2O4S/c1-21-15-17-27(18-16-21)36(34,35)30-26(20-24-11-7-5-8-12-24)19-22(2)29(33)31(4)23(3)28(32)25-13-9-6-10-14-25/h5-18,22-23,26,28,30,32H,19-20H2,1-4H3/t22-,23-,26+,28+/m0/s1
InChIKeySJQZUHWAMFXKEM-YAFZCOTISA-N
XLogP4.49
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.68
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-6-[[(2S)-2-hydroxy-3-phenyl-propanoyl]amino]-2-[isobutyl(p-tolylsulfonyl)amino]hexanoic acid
CID 513411
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-{(5S)-2,2-difluoro-6-hydroxy-5-[{[4-(hydroxymethyl)phenyl]sulfonyl}(pentyl)amino]hexyl}-Nalpha-(methoxycarbonyl)-beta-phenyl-L-phenylalaninamide
CID 86708067
2-Hydroxy-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-phenylethanone
CID 53383798
N-[(1R,5S)-6-hydroxy-5-[{[4-(hydroxymethyl)phenyl]sulfonyl}(3-methylbutyl)amino]-1-(trifluoromethyl)hexyl]-Nalpha-(methoxycarbonyl)-beta-phenyl-L-phenylalaninamide
CID 59280375
N-(benzenesulfonyl)-7-[(2R)-2-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]heptanamide
CID 172453672
Methyl N-[(1S)-1-benzhydryl-2-[[(1R,5S)-6-hydroxy-5-[[4-(hydroxymethyl)phenyl]sulfonyl-isopentyl-amino]-1-vinyl-hexyl]amino]-2-oxo-ethyl]carbamate
CID 25210581
N-{(1S,5S)-1-Ethyl-6-hydroxy-5-[{[4-(hydroxymethyl)phenyl]sulfonyl}(3-methylbutyl)amino]hexyl}-Nalpha-(methoxycarbonyl)-beta-phenyl-L-phenylalaninamide
CID 25210597
Methyl N-[(1S)-1-benzhydryl-2-[[(1R,5S)-1-ethynyl-6-hydroxy-5-[[4-(hydroxymethyl)phenyl]sulfonyl-isopentyl-amino]hexyl]amino]-2-oxo-ethyl]carbamate
CID 25256876
Methyl N-[(1S)-1-benzhydryl-2-[[(1S,5S)-6-hydroxy-5-[[4-(hydroxymethyl)phenyl]sulfonyl-isopentyl-amino]-1-methyl-hexyl]amino]-2-oxo-ethyl]carbamate
CID 25260079
Methyl N-[(1S)-1-benzhydryl-2-[[(1R,5S)-1-tert-butyl-6-hydroxy-5-[[4-(hydroxymethyl)phenyl]sulfonyl-isopentyl-amino]hexyl]amino]-2-oxo-ethyl]carbamate
CID 25260081
Methyl N-[(1S)-1-benzhydryl-2-[[(1R,5S)-1-cyclopropyl-6-hydroxy-5-[[4-(hydroxymethyl)phenyl]sulfonyl-isopentyl-amino]hexyl]amino]-2-oxo-ethyl]carbamate
CID 25260302

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,2-dimethyl-4-[(4-methylphenyl)sulfonylamino]-5-phenylpentanamide?
The IUPAC name of (2S,4R)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,2-dimethyl-4-[(4-methylphenyl)sulfonylamino]-5-phenylpentanamide (CID 11049461) is (2S,4R)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,2-dimethyl-4-[(4-methylphenyl)sulfonylamino]-5-phenylpentanamide.
What is the SMILES notation for (2S,4R)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,2-dimethyl-4-[(4-methylphenyl)sulfonylamino]-5-phenylpentanamide?
The canonical SMILES for (2S,4R)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,2-dimethyl-4-[(4-methylphenyl)sulfonylamino]-5-phenylpentanamide is Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)N(C)[C@@H](C)[C@@H](O)c2ccccc2)cc1.
What is the InChIKey of (2S,4R)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,2-dimethyl-4-[(4-methylphenyl)sulfonylamino]-5-phenylpentanamide?
The InChIKey is SJQZUHWAMFXKEM-YAFZCOTISA-N. The full InChI is InChI=1S/C29H36N2O4S/c1-21-15-17-27(18-16-21)36(34,35)30-26(20-24-11-7-5-8-12-24)19-22(2)29(33)31(4)23(3)28(32)25-13-9-6-10-14-25/h5-18,22-23,26,28,30,32H,19-20H2,1-4H3/t22-,23-,26+,28+/m0/s1.
What are the key properties of (2S,4R)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,2-dimethyl-4-[(4-methylphenyl)sulfonylamino]-5-phenylpentanamide?
(2S,4R)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,2-dimethyl-4-[(4-methylphenyl)sulfonylamino]-5-phenylpentanamide has a molecular weight of 508.68 g/mol, XLogP of 4.49, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,2-dimethyl-4-[(4-methylphenyl)sulfonylamino]-5-phenylpentanamide is sourced from PubChem (CID 11049461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).