(2R)-2-[benzyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide

C33H41N3O5S — CID 125058285

IUPAC(2R)-2-[benzyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide
SMILESCCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2)[C@H](CC)C(=O)NC2CCCCC2)c2ccccc2)cc1
InChIInChI=1S/C33H41N3O5S/c1-3-31(33(38)34-27-16-10-6-11-17-27)35(24-26-14-8-5-9-15-26)32(37)25-36(28-18-12-7-13-19-28)42(39,40)30-22-20-29(21-23-30)41-4-2/h5,7-9,12-15,18-23,27,31H,3-4,6,10-11,16-17,24-25H2,1-2H3,(H,34,38)/t31-/m1/s1
InChIKeyNZIMCOVQJFDSDZ-WJOKGBTCSA-N
MW591.77 g/mol
LogP5.54
Rot. Bonds13

About (2R)-2-[benzyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide

(2R)-2-[benzyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide (PubChem CID 125058285) has the molecular formula C33H41N3O5S and a molecular weight of 591.77 g/mol. Its IUPAC name is (2R)-2-[benzyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide.

Molecular Properties

Compound Name(2R)-2-[benzyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide
PubChem CID125058285
Molecular FormulaC33H41N3O5S
Molecular Weight591.77 g/mol
Exact Mass591.28
IUPAC Name(2R)-2-[benzyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide
SMILESCCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2)[C@H](CC)C(=O)NC2CCCCC2)c2ccccc2)cc1
InChIInChI=1S/C33H41N3O5S/c1-3-31(33(38)34-27-16-10-6-11-17-27)35(24-26-14-8-5-9-15-26)32(37)25-36(28-18-12-7-13-19-28)42(39,40)30-22-20-29(21-23-30)41-4-2/h5,7-9,12-15,18-23,27,31H,3-4,6,10-11,16-17,24-25H2,1-2H3,(H,34,38)/t31-/m1/s1
InChIKeyNZIMCOVQJFDSDZ-WJOKGBTCSA-N
XLogP5.54
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.77
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-benzylamino]-N-cyclohexylbutanamide
CID 100523005
(2R)-2-[benzyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide
CID 125050540
(2R)-N-cyclopentyl-2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide
CID 125050564
2-[benzyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide
CID 132634621
2-[(4-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide
CID 132637764
2-[benzyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133196660
(2R)-2-[benzyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 125056153
(2S)-N-cyclohexyl-2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 100538828
(2S)-2-[benzyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide
CID 100525131
(2R)-2-[benzyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide
CID 125062482
(2S)-2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100563471
(2S)-N-cyclohexyl-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 100545621

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[benzyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide?
The IUPAC name of (2R)-2-[benzyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide (CID 125058285) is (2R)-2-[benzyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide.
What is the SMILES notation for (2R)-2-[benzyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide?
The canonical SMILES for (2R)-2-[benzyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide is CCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2)[C@H](CC)C(=O)NC2CCCCC2)c2ccccc2)cc1.
What is the InChIKey of (2R)-2-[benzyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide?
The InChIKey is NZIMCOVQJFDSDZ-WJOKGBTCSA-N. The full InChI is InChI=1S/C33H41N3O5S/c1-3-31(33(38)34-27-16-10-6-11-17-27)35(24-26-14-8-5-9-15-26)32(37)25-36(28-18-12-7-13-19-28)42(39,40)30-22-20-29(21-23-30)41-4-2/h5,7-9,12-15,18-23,27,31H,3-4,6,10-11,16-17,24-25H2,1-2H3,(H,34,38)/t31-/m1/s1.
What are the key properties of (2R)-2-[benzyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide?
(2R)-2-[benzyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide has a molecular weight of 591.77 g/mol, XLogP of 5.54, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[benzyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide is sourced from PubChem (CID 125058285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).