(2S)-N-cyclohexyl-2-[[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide

C35H45N3O4S — CID 100602962

IUPAC(2S)-N-cyclohexyl-2-[[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
SMILESCC[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CN(c1ccc(C)cc1C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C35H45N3O4S/c1-5-32(35(40)36-30-14-10-7-11-15-30)37(23-22-29-12-8-6-9-13-29)34(39)25-38(33-21-18-27(3)24-28(33)4)43(41,42)31-19-16-26(2)17-20-31/h6,8-9,12-13,16-21,24,30,32H,5,7,10-11,14-15,22-23,25H2,1-4H3,(H,36,40)/t32-/m0/s1
InChIKeyXEDNEXRAEUGRIT-YTTGMZPUSA-N
MW603.83 g/mol
LogP6.11
Rot. Bonds12

About (2S)-N-cyclohexyl-2-[[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide

(2S)-N-cyclohexyl-2-[[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide (PubChem CID 100602962) has the molecular formula C35H45N3O4S and a molecular weight of 603.83 g/mol. Its IUPAC name is (2S)-N-cyclohexyl-2-[[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide.

Molecular Properties

Compound Name(2S)-N-cyclohexyl-2-[[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
PubChem CID100602962
Molecular FormulaC35H45N3O4S
Molecular Weight603.83 g/mol
Exact Mass603.31
IUPAC Name(2S)-N-cyclohexyl-2-[[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
SMILESCC[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CN(c1ccc(C)cc1C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C35H45N3O4S/c1-5-32(35(40)36-30-14-10-7-11-15-30)37(23-22-29-12-8-6-9-13-29)34(39)25-38(33-21-18-27(3)24-28(33)4)43(41,42)31-19-16-26(2)17-20-31/h6,8-9,12-13,16-21,24,30,32H,5,7,10-11,14-15,22-23,25H2,1-4H3,(H,36,40)/t32-/m0/s1
InChIKeyXEDNEXRAEUGRIT-YTTGMZPUSA-N
XLogP6.11
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.83
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-cyclopentyl-2-[[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 125050392
2-[[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide
CID 132637295
(2R)-2-[[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide
CID 100603112
(2R)-N-cyclohexyl-2-[[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
CID 100605169
N-cyclohexyl-2-[[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 132636222
(2R)-N-cyclohexyl-2-[[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
CID 100607284
2-[benzyl-[2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide
CID 132633580
(2R)-2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide
CID 100605153
(2R)-2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide
CID 100602083
(2S)-2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide
CID 100603440
(2S)-2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100556555
(2R)-2-[(2-chlorophenyl)methyl-[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide
CID 100550638

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclohexyl-2-[[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide?
The IUPAC name of (2S)-N-cyclohexyl-2-[[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide (CID 100602962) is (2S)-N-cyclohexyl-2-[[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide.
What is the SMILES notation for (2S)-N-cyclohexyl-2-[[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide?
The canonical SMILES for (2S)-N-cyclohexyl-2-[[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide is CC[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CN(c1ccc(C)cc1C)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (2S)-N-cyclohexyl-2-[[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide?
The InChIKey is XEDNEXRAEUGRIT-YTTGMZPUSA-N. The full InChI is InChI=1S/C35H45N3O4S/c1-5-32(35(40)36-30-14-10-7-11-15-30)37(23-22-29-12-8-6-9-13-29)34(39)25-38(33-21-18-27(3)24-28(33)4)43(41,42)31-19-16-26(2)17-20-31/h6,8-9,12-13,16-21,24,30,32H,5,7,10-11,14-15,22-23,25H2,1-4H3,(H,36,40)/t32-/m0/s1.
What are the key properties of (2S)-N-cyclohexyl-2-[[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide?
(2S)-N-cyclohexyl-2-[[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide has a molecular weight of 603.83 g/mol, XLogP of 6.11, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cyclohexyl-2-[[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide is sourced from PubChem (CID 100602962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).