N-[(2S)-1-[[5-(2,2-dimethylpropylsulfonyl)naphthalen-1-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylcyclohexane-1-carboxamide

C32H40N2O4S — CID 161378149

IUPACN-[(2S)-1-[[5-(2,2-dimethylpropylsulfonyl)naphthalen-1-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylcyclohexane-1-carboxamide
SMILESCC1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2cccc3c(S(=O)(=O)CC(C)(C)C)cccc23)CC1
InChIInChI=1S/C32H40N2O4S/c1-22-16-18-24(19-17-22)30(35)34-28(20-23-10-6-5-7-11-23)31(36)33-27-14-8-13-26-25(27)12-9-15-29(26)39(37,38)21-32(2,3)4/h5-15,22,24,28H,16-21H2,1-4H3,(H,33,36)(H,34,35)/t22?,24?,28-/m0/s1
InChIKeyVRIWBPVKLUGMMN-WWGLSMKPSA-N
MW548.75 g/mol
LogP6.15
Rot. Bonds8

About N-[(2S)-1-[[5-(2,2-dimethylpropylsulfonyl)naphthalen-1-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylcyclohexane-1-carboxamide

N-[(2S)-1-[[5-(2,2-dimethylpropylsulfonyl)naphthalen-1-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylcyclohexane-1-carboxamide (PubChem CID 161378149) has the molecular formula C32H40N2O4S and a molecular weight of 548.75 g/mol. Its IUPAC name is N-[(2S)-1-[[5-(2,2-dimethylpropylsulfonyl)naphthalen-1-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[5-(2,2-dimethylpropylsulfonyl)naphthalen-1-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylcyclohexane-1-carboxamide
PubChem CID161378149
Molecular FormulaC32H40N2O4S
Molecular Weight548.75 g/mol
Exact Mass548.27
IUPAC NameN-[(2S)-1-[[5-(2,2-dimethylpropylsulfonyl)naphthalen-1-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylcyclohexane-1-carboxamide
SMILESCC1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2cccc3c(S(=O)(=O)CC(C)(C)C)cccc23)CC1
InChIInChI=1S/C32H40N2O4S/c1-22-16-18-24(19-17-22)30(35)34-28(20-23-10-6-5-7-11-23)31(36)33-27-14-8-13-26-25(27)12-9-15-29(26)39(37,38)21-32(2,3)4/h5-15,22,24,28H,16-21H2,1-4H3,(H,33,36)(H,34,35)/t22?,24?,28-/m0/s1
InChIKeyVRIWBPVKLUGMMN-WWGLSMKPSA-N
XLogP6.15
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.75
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2R)-1-oxo-3-phenyl-1-[[5-(propan-2-ylsulfamoyl)naphthalen-1-yl]amino]propan-2-yl]benzamide
CID 27209357
N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]cyclopropanecarboxamide
CID 54773713
N-[1-[[5-(tert-butylsulfamoyl)naphthalen-1-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylbenzamide
CID 142474804
N-[(2S)-1-[[5-(tert-butylsulfamoyl)naphthalen-1-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylpiperazine-1-carboxamide
CID 165122303
N-[(2S)-1-[[5-(tert-butylsulfamoyl)naphthalen-1-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-oxa-6-azaspiro[3.3]heptane-6-carboxamide;molecular hydrogen
CID 165122029
N-[1-[[5-(tert-butylsulfamoyl)naphthalen-1-yl]amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]benzamide
CID 146503438
(2R)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid;hydrochloride
CID 69408420
N-[1-(3-ethylanilino)-4-methyl-1-oxopentan-2-yl]-4-methylcyclohexane-1-carboxamide
CID 22422552
N-[(2R)-1-oxo-3-phenyl-1-(1H-1,2,4-triazol-5-ylamino)propan-2-yl]-4-propan-2-ylcyclohexane-1-carboxamide
CID 71829750
[2-(4-ethylphenyl)-2-oxoethyl] (2S)-2-[(4-methylcyclohexanecarbonyl)amino]-3-phenylpropanoate
CID 40733514
N-[1-oxo-3-phenyl-1-(pyridin-3-ylmethylamino)propan-2-yl]-4-propan-2-ylcyclohexane-1-carboxamide
CID 78149656
(2R)-2-[(4-butylcyclohexanecarbonyl)amino]-3-phenylpropanoic acid
CID 14233114

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[5-(2,2-dimethylpropylsulfonyl)naphthalen-1-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylcyclohexane-1-carboxamide?
The IUPAC name of N-[(2S)-1-[[5-(2,2-dimethylpropylsulfonyl)naphthalen-1-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylcyclohexane-1-carboxamide (CID 161378149) is N-[(2S)-1-[[5-(2,2-dimethylpropylsulfonyl)naphthalen-1-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylcyclohexane-1-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[5-(2,2-dimethylpropylsulfonyl)naphthalen-1-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylcyclohexane-1-carboxamide?
The canonical SMILES for N-[(2S)-1-[[5-(2,2-dimethylpropylsulfonyl)naphthalen-1-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylcyclohexane-1-carboxamide is CC1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2cccc3c(S(=O)(=O)CC(C)(C)C)cccc23)CC1.
What is the InChIKey of N-[(2S)-1-[[5-(2,2-dimethylpropylsulfonyl)naphthalen-1-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylcyclohexane-1-carboxamide?
The InChIKey is VRIWBPVKLUGMMN-WWGLSMKPSA-N. The full InChI is InChI=1S/C32H40N2O4S/c1-22-16-18-24(19-17-22)30(35)34-28(20-23-10-6-5-7-11-23)31(36)33-27-14-8-13-26-25(27)12-9-15-29(26)39(37,38)21-32(2,3)4/h5-15,22,24,28H,16-21H2,1-4H3,(H,33,36)(H,34,35)/t22?,24?,28-/m0/s1.
What are the key properties of N-[(2S)-1-[[5-(2,2-dimethylpropylsulfonyl)naphthalen-1-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylcyclohexane-1-carboxamide?
N-[(2S)-1-[[5-(2,2-dimethylpropylsulfonyl)naphthalen-1-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylcyclohexane-1-carboxamide has a molecular weight of 548.75 g/mol, XLogP of 6.15, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[5-(2,2-dimethylpropylsulfonyl)naphthalen-1-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 161378149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).