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

C34H43N3O5S — CID 100538828

IUPAC(2S)-N-cyclohexyl-2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
SMILESCCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2cccc(C)c2)[C@@H](CC)C(=O)NC2CCCCC2)c2ccccc2)cc1
InChIInChI=1S/C34H43N3O5S/c1-4-32(34(39)35-28-15-8-6-9-16-28)36(24-27-14-12-13-26(3)23-27)33(38)25-37(29-17-10-7-11-18-29)43(40,41)31-21-19-30(20-22-31)42-5-2/h7,10-14,17-23,28,32H,4-6,8-9,15-16,24-25H2,1-3H3,(H,35,39)/t32-/m0/s1
InChIKeyRAEWBHTWJKHMMG-YTTGMZPUSA-N
MW605.80 g/mol
LogP5.85
Rot. Bonds13

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

(2S)-N-cyclohexyl-2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide (PubChem CID 100538828) has the molecular formula C34H43N3O5S and a molecular weight of 605.80 g/mol. Its IUPAC name is (2S)-N-cyclohexyl-2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide.

Molecular Properties

Compound Name(2S)-N-cyclohexyl-2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
PubChem CID100538828
Molecular FormulaC34H43N3O5S
Molecular Weight605.80 g/mol
Exact Mass605.29
IUPAC Name(2S)-N-cyclohexyl-2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
SMILESCCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2cccc(C)c2)[C@@H](CC)C(=O)NC2CCCCC2)c2ccccc2)cc1
InChIInChI=1S/C34H43N3O5S/c1-4-32(34(39)35-28-15-8-6-9-16-28)36(24-27-14-12-13-26(3)23-27)33(38)25-37(29-17-10-7-11-18-29)43(40,41)31-21-19-30(20-22-31)42-5-2/h7,10-14,17-23,28,32H,4-6,8-9,15-16,24-25H2,1-3H3,(H,35,39)/t32-/m0/s1
InChIKeyRAEWBHTWJKHMMG-YTTGMZPUSA-N
XLogP5.85
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.80
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-N-cyclohexyl-2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide with MolForge

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Related Compounds

(2R)-2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentylbutanamide
CID 125061822
(2S)-N-cyclohexyl-2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100583166
(2R)-N-cyclopentyl-2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 125096698
2-[[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132642236
(2R)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 125052526
(2R)-2-[benzyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide
CID 125058285
N-cyclohexyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 132644991
N-cyclohexyl-2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 132625919
2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-methylbutanamide
CID 132685905
2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132628869
(2S)-2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-benzylamino]-N-cyclohexylbutanamide
CID 100523005
(2S)-2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100536227

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclohexyl-2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide?
The IUPAC name of (2S)-N-cyclohexyl-2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide (CID 100538828) is (2S)-N-cyclohexyl-2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide.
What is the SMILES notation for (2S)-N-cyclohexyl-2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide?
The canonical SMILES for (2S)-N-cyclohexyl-2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide is CCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2cccc(C)c2)[C@@H](CC)C(=O)NC2CCCCC2)c2ccccc2)cc1.
What is the InChIKey of (2S)-N-cyclohexyl-2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide?
The InChIKey is RAEWBHTWJKHMMG-YTTGMZPUSA-N. The full InChI is InChI=1S/C34H43N3O5S/c1-4-32(34(39)35-28-15-8-6-9-16-28)36(24-27-14-12-13-26(3)23-27)33(38)25-37(29-17-10-7-11-18-29)43(40,41)31-21-19-30(20-22-31)42-5-2/h7,10-14,17-23,28,32H,4-6,8-9,15-16,24-25H2,1-3H3,(H,35,39)/t32-/m0/s1.
What are the key properties of (2S)-N-cyclohexyl-2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide?
(2S)-N-cyclohexyl-2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide has a molecular weight of 605.80 g/mol, XLogP of 5.85, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cyclohexyl-2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide is sourced from PubChem (CID 100538828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).