(2S)-2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylbutanamide

C34H43N3O4S — CID 100536227

IUPAC(2S)-2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
SMILESCC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(C)c1)C(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C34H43N3O4S/c1-5-32(34(39)35-29-15-8-6-9-16-29)36(23-28-14-12-13-25(2)20-28)33(38)24-37(30-21-26(3)19-27(4)22-30)42(40,41)31-17-10-7-11-18-31/h7,10-14,17-22,29,32H,5-6,8-9,15-16,23-24H2,1-4H3,(H,35,39)/t32-/m0/s1
InChIKeyPGUQYASFWSHMQK-YTTGMZPUSA-N
MW589.80 g/mol
LogP6.06
Rot. Bonds11

About (2S)-2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylbutanamide

(2S)-2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylbutanamide (PubChem CID 100536227) has the molecular formula C34H43N3O4S and a molecular weight of 589.80 g/mol. Its IUPAC name is (2S)-2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylbutanamide.

Molecular Properties

Compound Name(2S)-2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
PubChem CID100536227
Molecular FormulaC34H43N3O4S
Molecular Weight589.80 g/mol
Exact Mass589.30
IUPAC Name(2S)-2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
SMILESCC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(C)c1)C(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C34H43N3O4S/c1-5-32(34(39)35-29-15-8-6-9-16-29)36(23-28-14-12-13-25(2)20-28)33(38)24-37(30-21-26(3)19-27(4)22-30)42(40,41)31-17-10-7-11-18-31/h7,10-14,17-22,29,32H,5-6,8-9,15-16,23-24H2,1-4H3,(H,35,39)/t32-/m0/s1
InChIKeyPGUQYASFWSHMQK-YTTGMZPUSA-N
XLogP6.06
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.80
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132633637
(2S)-2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100581690
2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132628869
2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132628849
(2S)-2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100588947
2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132636246
2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132640764
(2R)-2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentylbutanamide
CID 125061822
2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132633685
(2S)-N-cyclohexyl-2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 100538828
2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133176263
(2R)-2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide
CID 100602083

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylbutanamide?
The IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylbutanamide (CID 100536227) is (2S)-2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylbutanamide.
What is the SMILES notation for (2S)-2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylbutanamide?
The canonical SMILES for (2S)-2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylbutanamide is CC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(C)c1)C(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccccc1.
What is the InChIKey of (2S)-2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylbutanamide?
The InChIKey is PGUQYASFWSHMQK-YTTGMZPUSA-N. The full InChI is InChI=1S/C34H43N3O4S/c1-5-32(34(39)35-29-15-8-6-9-16-29)36(23-28-14-12-13-25(2)20-28)33(38)24-37(30-21-26(3)19-27(4)22-30)42(40,41)31-17-10-7-11-18-31/h7,10-14,17-22,29,32H,5-6,8-9,15-16,23-24H2,1-4H3,(H,35,39)/t32-/m0/s1.
What are the key properties of (2S)-2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylbutanamide?
(2S)-2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylbutanamide has a molecular weight of 589.80 g/mol, XLogP of 6.06, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylbutanamide is sourced from PubChem (CID 100536227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).