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

C28H34N2O4S — CID 10885532

IUPAC(2S,4R)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,2-dimethyl-4-[(4-methylphenyl)sulfonylamino]-4-phenylbutanamide
SMILESCc1ccc(S(=O)(=O)N[C@H](C[C@H](C)C(=O)N(C)[C@@H](C)[C@@H](O)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C28H34N2O4S/c1-20-15-17-25(18-16-20)35(33,34)29-26(23-11-7-5-8-12-23)19-21(2)28(32)30(4)22(3)27(31)24-13-9-6-10-14-24/h5-18,21-22,26-27,29,31H,19H2,1-4H3/t21-,22-,26+,27+/m0/s1
InChIKeyBSCIFLISZCHXRT-DOQQYFFYSA-N
MW494.66 g/mol
LogP4.62
Rot. Bonds10

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

(2S,4R)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,2-dimethyl-4-[(4-methylphenyl)sulfonylamino]-4-phenylbutanamide (PubChem CID 10885532) has the molecular formula C28H34N2O4S and a molecular weight of 494.66 g/mol. Its IUPAC name is (2S,4R)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,2-dimethyl-4-[(4-methylphenyl)sulfonylamino]-4-phenylbutanamide.

Molecular Properties

Compound Name(2S,4R)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,2-dimethyl-4-[(4-methylphenyl)sulfonylamino]-4-phenylbutanamide
PubChem CID10885532
Molecular FormulaC28H34N2O4S
Molecular Weight494.66 g/mol
Exact Mass494.22
IUPAC Name(2S,4R)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,2-dimethyl-4-[(4-methylphenyl)sulfonylamino]-4-phenylbutanamide
SMILESCc1ccc(S(=O)(=O)N[C@H](C[C@H](C)C(=O)N(C)[C@@H](C)[C@@H](O)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C28H34N2O4S/c1-20-15-17-25(18-16-20)35(33,34)29-26(23-11-7-5-8-12-23)19-21(2)28(32)30(4)22(3)27(31)24-13-9-6-10-14-24/h5-18,21-22,26-27,29,31H,19H2,1-4H3/t21-,22-,26+,27+/m0/s1
InChIKeyBSCIFLISZCHXRT-DOQQYFFYSA-N
XLogP4.62
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.66
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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
Methyl N-[(1S)-1-benzhydryl-2-[[(1R,5S)-6-hydroxy-5-[[4-(hydroxymethyl)phenyl]sulfonyl-isopentyl-amino]-1-isopropyl-hexyl]amino]-2-oxo-ethyl]carbamate
CID 25260303
methyl N-[(1S)-1-[bis(4-fluorophenyl)methyl]-2-[[(1S,5S)-1-ethyl-6-hydroxy-5-[[4-(hydroxymethyl)phenyl]sulfonyl-isobutyl-amino]hexyl]amino]-2-oxo-ethyl]carbamate
CID 25257102

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]-4-phenylbutanamide?
The IUPAC name of (2S,4R)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,2-dimethyl-4-[(4-methylphenyl)sulfonylamino]-4-phenylbutanamide (CID 10885532) is (2S,4R)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,2-dimethyl-4-[(4-methylphenyl)sulfonylamino]-4-phenylbutanamide.
What is the SMILES notation for (2S,4R)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,2-dimethyl-4-[(4-methylphenyl)sulfonylamino]-4-phenylbutanamide?
The canonical SMILES for (2S,4R)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,2-dimethyl-4-[(4-methylphenyl)sulfonylamino]-4-phenylbutanamide is Cc1ccc(S(=O)(=O)N[C@H](C[C@H](C)C(=O)N(C)[C@@H](C)[C@@H](O)c2ccccc2)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]-4-phenylbutanamide?
The InChIKey is BSCIFLISZCHXRT-DOQQYFFYSA-N. The full InChI is InChI=1S/C28H34N2O4S/c1-20-15-17-25(18-16-20)35(33,34)29-26(23-11-7-5-8-12-23)19-21(2)28(32)30(4)22(3)27(31)24-13-9-6-10-14-24/h5-18,21-22,26-27,29,31H,19H2,1-4H3/t21-,22-,26+,27+/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]-4-phenylbutanamide?
(2S,4R)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,2-dimethyl-4-[(4-methylphenyl)sulfonylamino]-4-phenylbutanamide has a molecular weight of 494.66 g/mol, XLogP of 4.62, 10 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]-4-phenylbutanamide is sourced from PubChem (CID 10885532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).