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

C34H43N3O5S — CID 100588947

IUPAC(2S)-2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
SMILESCC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C34H43N3O5S/c1-5-32(34(39)35-28-14-8-6-9-15-28)36(23-27-13-12-16-30(22-27)42-4)33(38)24-37(29-20-25(2)19-26(3)21-29)43(40,41)31-17-10-7-11-18-31/h7,10-13,16-22,28,32H,5-6,8-9,14-15,23-24H2,1-4H3,(H,35,39)/t32-/m0/s1
InChIKeyIQMYWAGCOLDJHK-YTTGMZPUSA-N
MW605.80 g/mol
LogP5.76
Rot. Bonds12

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

(2S)-2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide (PubChem CID 100588947) has the molecular formula C34H43N3O5S and a molecular weight of 605.80 g/mol. Its IUPAC name is (2S)-2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide.

Molecular Properties

Compound Name(2S)-2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
PubChem CID100588947
Molecular FormulaC34H43N3O5S
Molecular Weight605.80 g/mol
Exact Mass605.29
IUPAC Name(2S)-2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
SMILESCC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C34H43N3O5S/c1-5-32(34(39)35-28-14-8-6-9-15-28)36(23-27-13-12-16-30(22-27)42-4)33(38)24-37(29-20-25(2)19-26(3)21-29)43(40,41)31-17-10-7-11-18-31/h7,10-13,16-22,28,32H,5-6,8-9,14-15,23-24H2,1-4H3,(H,35,39)/t32-/m0/s1
InChIKeyIQMYWAGCOLDJHK-YTTGMZPUSA-N
XLogP5.76
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.80
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125105018
2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132634003
2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132634099
(2S)-2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100536227
2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132633637
(2S)-2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100592789
(2S)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]butanamide
CID 100590828
N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide
CID 132636638
(2R)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide
CID 100589646
2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132636993
(2S)-2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100589333
(2R)-N-cyclohexyl-2-[[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
CID 100589846

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide?
The IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide (CID 100588947) is (2S)-2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide.
What is the SMILES notation for (2S)-2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide?
The canonical SMILES for (2S)-2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide is CC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)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-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide?
The InChIKey is IQMYWAGCOLDJHK-YTTGMZPUSA-N. The full InChI is InChI=1S/C34H43N3O5S/c1-5-32(34(39)35-28-14-8-6-9-15-28)36(23-27-13-12-16-30(22-27)42-4)33(38)24-37(29-20-25(2)19-26(3)21-29)43(40,41)31-17-10-7-11-18-31/h7,10-13,16-22,28,32H,5-6,8-9,14-15,23-24H2,1-4H3,(H,35,39)/t32-/m0/s1.
What are the key properties of (2S)-2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide?
(2S)-2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide has a molecular weight of 605.80 g/mol, XLogP of 5.76, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide is sourced from PubChem (CID 100588947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).