(2R)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylpropanamide

C33H41N3O4S — CID 125052426

IUPAC(2R)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylpropanamide
SMILESCCc1ccccc1N(CC(=O)N(Cc1cccc(C)c1)[C@H](C)C(=O)NC1CCCCC1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C33H41N3O4S/c1-4-28-16-11-12-21-31(28)36(41(39,40)30-19-9-6-10-20-30)24-32(37)35(23-27-15-13-14-25(2)22-27)26(3)33(38)34-29-17-7-5-8-18-29/h6,9-16,19-22,26,29H,4-5,7-8,17-18,23-24H2,1-3H3,(H,34,38)/t26-/m1/s1
InChIKeyDWIIMDCMUHNKSJ-AREMUKBSSA-N
MW575.78 g/mol
LogP5.62
Rot. Bonds11

About (2R)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylpropanamide

(2R)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylpropanamide (PubChem CID 125052426) has the molecular formula C33H41N3O4S and a molecular weight of 575.78 g/mol. Its IUPAC name is (2R)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylpropanamide
PubChem CID125052426
Molecular FormulaC33H41N3O4S
Molecular Weight575.78 g/mol
Exact Mass575.28
IUPAC Name(2R)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylpropanamide
SMILESCCc1ccccc1N(CC(=O)N(Cc1cccc(C)c1)[C@H](C)C(=O)NC1CCCCC1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C33H41N3O4S/c1-4-28-16-11-12-21-31(28)36(41(39,40)30-19-9-6-10-20-30)24-32(37)35(23-27-15-13-14-25(2)22-27)26(3)33(38)34-29-17-7-5-8-18-29/h6,9-16,19-22,26,29H,4-5,7-8,17-18,23-24H2,1-3H3,(H,34,38)/t26-/m1/s1
InChIKeyDWIIMDCMUHNKSJ-AREMUKBSSA-N
XLogP5.62
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.78
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125057001
(2S)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100560405
2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 133198824
2-[[2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132628829
(2R)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentylpropanamide
CID 125059199
2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-methylpropanamide
CID 132680999
2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132628849
(2R)-2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125053904
(2S)-2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100536562
(2R)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125087036
2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132631207
(2R)-N-cyclopentyl-2-[[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 125056206

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylpropanamide?
The IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylpropanamide (CID 125052426) is (2R)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylpropanamide.
What is the SMILES notation for (2R)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylpropanamide?
The canonical SMILES for (2R)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylpropanamide is CCc1ccccc1N(CC(=O)N(Cc1cccc(C)c1)[C@H](C)C(=O)NC1CCCCC1)S(=O)(=O)c1ccccc1.
What is the InChIKey of (2R)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylpropanamide?
The InChIKey is DWIIMDCMUHNKSJ-AREMUKBSSA-N. The full InChI is InChI=1S/C33H41N3O4S/c1-4-28-16-11-12-21-31(28)36(41(39,40)30-19-9-6-10-20-30)24-32(37)35(23-27-15-13-14-25(2)22-27)26(3)33(38)34-29-17-7-5-8-18-29/h6,9-16,19-22,26,29H,4-5,7-8,17-18,23-24H2,1-3H3,(H,34,38)/t26-/m1/s1.
What are the key properties of (2R)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylpropanamide?
(2R)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylpropanamide has a molecular weight of 575.78 g/mol, XLogP of 5.62, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylpropanamide is sourced from PubChem (CID 125052426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).