(2S)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide

C32H39N3O5S — CID 100508003

IUPAC(2S)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
SMILESCOc1cccc(CN(C(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(C)cc2)[C@@H](C)C(=O)NC2CCCCC2)c1
InChIInChI=1S/C32H39N3O5S/c1-24-17-19-30(20-18-24)41(38,39)35(28-14-8-5-9-15-28)23-31(36)34(22-26-11-10-16-29(21-26)40-3)25(2)32(37)33-27-12-6-4-7-13-27/h5,8-11,14-21,25,27H,4,6-7,12-13,22-23H2,1-3H3,(H,33,37)/t25-/m0/s1
InChIKeyABTSQEUUVLFMTB-VWLOTQADSA-N
MW577.75 g/mol
LogP5.07
Rot. Bonds11

About (2S)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide

(2S)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide (PubChem CID 100508003) has the molecular formula C32H39N3O5S and a molecular weight of 577.75 g/mol. Its IUPAC name is (2S)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide.

Molecular Properties

Compound Name(2S)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
PubChem CID100508003
Molecular FormulaC32H39N3O5S
Molecular Weight577.75 g/mol
Exact Mass577.26
IUPAC Name(2S)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
SMILESCOc1cccc(CN(C(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(C)cc2)[C@@H](C)C(=O)NC2CCCCC2)c1
InChIInChI=1S/C32H39N3O5S/c1-24-17-19-30(20-18-24)41(38,39)35(28-14-8-5-9-15-28)23-31(36)34(22-26-11-10-16-29(21-26)40-3)25(2)32(37)33-27-12-6-4-7-13-27/h5,8-11,14-21,25,27H,4,6-7,12-13,22-23H2,1-3H3,(H,33,37)/t25-/m0/s1
InChIKeyABTSQEUUVLFMTB-VWLOTQADSA-N
XLogP5.07
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.75
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 100508041
2-[benzyl-[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 132629144
(2S)-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100509659
(2S)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]propanamide
CID 100508114
(2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125054764
2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132631517
2-[[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132637694
2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132634003
N-cyclopentyl-2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 132634407
(2R)-2-[benzyl-[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 125058557
N-cyclopentyl-2-[[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 132641186
N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]propanamide
CID 132642816

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide?
The IUPAC name of (2S)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide (CID 100508003) is (2S)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide.
What is the SMILES notation for (2S)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide?
The canonical SMILES for (2S)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide is COc1cccc(CN(C(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(C)cc2)[C@@H](C)C(=O)NC2CCCCC2)c1.
What is the InChIKey of (2S)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide?
The InChIKey is ABTSQEUUVLFMTB-VWLOTQADSA-N. The full InChI is InChI=1S/C32H39N3O5S/c1-24-17-19-30(20-18-24)41(38,39)35(28-14-8-5-9-15-28)23-31(36)34(22-26-11-10-16-29(21-26)40-3)25(2)32(37)33-27-12-6-4-7-13-27/h5,8-11,14-21,25,27H,4,6-7,12-13,22-23H2,1-3H3,(H,33,37)/t25-/m0/s1.
What are the key properties of (2S)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide?
(2S)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide has a molecular weight of 577.75 g/mol, XLogP of 5.07, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide is sourced from PubChem (CID 100508003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).