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

C23H32N2O4S — CID 11812078

IUPAC(2S,4S)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,2-dimethyl-4-[(4-methylphenyl)sulfonylamino]pentanamide
SMILESCc1ccc(S(=O)(=O)N[C@@H](C)C[C@H](C)C(=O)N(C)[C@@H](C)[C@@H](O)c2ccccc2)cc1
InChIInChI=1S/C23H32N2O4S/c1-16-11-13-21(14-12-16)30(28,29)24-18(3)15-17(2)23(27)25(5)19(4)22(26)20-9-7-6-8-10-20/h6-14,17-19,22,24,26H,15H2,1-5H3/t17-,18-,19-,22+/m0/s1
InChIKeyBFLVAJUUWCGNDF-ZVVDCOBXSA-N
MW432.59 g/mol
LogP3.27
Rot. Bonds9

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

(2S,4S)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,2-dimethyl-4-[(4-methylphenyl)sulfonylamino]pentanamide (PubChem CID 11812078) has the molecular formula C23H32N2O4S and a molecular weight of 432.59 g/mol. Its IUPAC name is (2S,4S)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,2-dimethyl-4-[(4-methylphenyl)sulfonylamino]pentanamide.

Molecular Properties

Compound Name(2S,4S)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,2-dimethyl-4-[(4-methylphenyl)sulfonylamino]pentanamide
PubChem CID11812078
Molecular FormulaC23H32N2O4S
Molecular Weight432.59 g/mol
Exact Mass432.21
IUPAC Name(2S,4S)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,2-dimethyl-4-[(4-methylphenyl)sulfonylamino]pentanamide
SMILESCc1ccc(S(=O)(=O)N[C@@H](C)C[C@H](C)C(=O)N(C)[C@@H](C)[C@@H](O)c2ccccc2)cc1
InChIInChI=1S/C23H32N2O4S/c1-16-11-13-21(14-12-16)30(28,29)24-18(3)15-17(2)23(27)25(5)19(4)22(26)20-9-7-6-8-10-20/h6-14,17-19,22,24,26H,15H2,1-5H3/t17-,18-,19-,22+/m0/s1
InChIKeyBFLVAJUUWCGNDF-ZVVDCOBXSA-N
XLogP3.27
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.59
LogP ≤ 53.27
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
(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-[(2-morpholin-4-yl-2-oxoethyl)-[(3S)-oxolan-3-yl]amino]acetamide
CID 134815309
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-dimethyl-4-[(4-methylphenyl)sulfonylamino]pentanamide?
The IUPAC name of (2S,4S)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,2-dimethyl-4-[(4-methylphenyl)sulfonylamino]pentanamide (CID 11812078) is (2S,4S)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,2-dimethyl-4-[(4-methylphenyl)sulfonylamino]pentanamide.
What is the SMILES notation for (2S,4S)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,2-dimethyl-4-[(4-methylphenyl)sulfonylamino]pentanamide?
The canonical SMILES for (2S,4S)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,2-dimethyl-4-[(4-methylphenyl)sulfonylamino]pentanamide is Cc1ccc(S(=O)(=O)N[C@@H](C)C[C@H](C)C(=O)N(C)[C@@H](C)[C@@H](O)c2ccccc2)cc1.
What is the InChIKey of (2S,4S)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,2-dimethyl-4-[(4-methylphenyl)sulfonylamino]pentanamide?
The InChIKey is BFLVAJUUWCGNDF-ZVVDCOBXSA-N. The full InChI is InChI=1S/C23H32N2O4S/c1-16-11-13-21(14-12-16)30(28,29)24-18(3)15-17(2)23(27)25(5)19(4)22(26)20-9-7-6-8-10-20/h6-14,17-19,22,24,26H,15H2,1-5H3/t17-,18-,19-,22+/m0/s1.
What are the key properties of (2S,4S)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,2-dimethyl-4-[(4-methylphenyl)sulfonylamino]pentanamide?
(2S,4S)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,2-dimethyl-4-[(4-methylphenyl)sulfonylamino]pentanamide has a molecular weight of 432.59 g/mol, XLogP of 3.27, 9 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-dimethyl-4-[(4-methylphenyl)sulfonylamino]pentanamide is sourced from PubChem (CID 11812078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).