(2R)-N-cyclopentyl-2-[[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide

C33H41N3O4S — CID 125056206

IUPAC(2R)-N-cyclopentyl-2-[[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N(Cc2cccc(C)c2)[C@H](C)C(=O)NC2CCCC2)c2ccc(C)cc2C)cc1
InChIInChI=1S/C33H41N3O4S/c1-23-13-16-30(17-14-23)41(39,40)36(31-18-15-25(3)19-26(31)4)22-32(37)35(21-28-10-8-9-24(2)20-28)27(5)33(38)34-29-11-6-7-12-29/h8-10,13-20,27,29H,6-7,11-12,21-22H2,1-5H3,(H,34,38)/t27-/m1/s1
InChIKeyKUVKMBUSMZVYME-HHHXNRCGSA-N
MW575.78 g/mol
LogP5.59
Rot. Bonds10

About (2R)-N-cyclopentyl-2-[[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide

(2R)-N-cyclopentyl-2-[[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide (PubChem CID 125056206) has the molecular formula C33H41N3O4S and a molecular weight of 575.78 g/mol. Its IUPAC name is (2R)-N-cyclopentyl-2-[[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide.

Molecular Properties

Compound Name(2R)-N-cyclopentyl-2-[[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
PubChem CID125056206
Molecular FormulaC33H41N3O4S
Molecular Weight575.78 g/mol
Exact Mass575.28
IUPAC Name(2R)-N-cyclopentyl-2-[[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N(Cc2cccc(C)c2)[C@H](C)C(=O)NC2CCCC2)c2ccc(C)cc2C)cc1
InChIInChI=1S/C33H41N3O4S/c1-23-13-16-30(17-14-23)41(39,40)36(31-18-15-25(3)19-26(31)4)22-32(37)35(21-28-10-8-9-24(2)20-28)27(5)33(38)34-29-11-6-7-12-29/h8-10,13-20,27,29H,6-7,11-12,21-22H2,1-5H3,(H,34,38)/t27-/m1/s1
InChIKeyKUVKMBUSMZVYME-HHHXNRCGSA-N
XLogP5.59
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.78
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-cyclohexyl-2-[[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 132636222
2-[[2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132628829
N-cyclohexyl-2-[[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 132631136
(2R)-N-cyclohexyl-2-[[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 125063004
2-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132632359
(2R)-N-cyclohexyl-2-[[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
CID 125051672
2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132631532
2-[benzyl-[2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 132628769
N-cyclohexyl-2-[[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 132636590
(2R)-2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125086360
2-[benzyl-[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 132632333
(2R)-N-cyclopentyl-2-[[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 125050392

Frequently Asked Questions

What is the IUPAC name of (2R)-N-cyclopentyl-2-[[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide?
The IUPAC name of (2R)-N-cyclopentyl-2-[[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide (CID 125056206) is (2R)-N-cyclopentyl-2-[[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide.
What is the SMILES notation for (2R)-N-cyclopentyl-2-[[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide?
The canonical SMILES for (2R)-N-cyclopentyl-2-[[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide is Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2cccc(C)c2)[C@H](C)C(=O)NC2CCCC2)c2ccc(C)cc2C)cc1.
What is the InChIKey of (2R)-N-cyclopentyl-2-[[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide?
The InChIKey is KUVKMBUSMZVYME-HHHXNRCGSA-N. The full InChI is InChI=1S/C33H41N3O4S/c1-23-13-16-30(17-14-23)41(39,40)36(31-18-15-25(3)19-26(31)4)22-32(37)35(21-28-10-8-9-24(2)20-28)27(5)33(38)34-29-11-6-7-12-29/h8-10,13-20,27,29H,6-7,11-12,21-22H2,1-5H3,(H,34,38)/t27-/m1/s1.
What are the key properties of (2R)-N-cyclopentyl-2-[[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide?
(2R)-N-cyclopentyl-2-[[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide has a molecular weight of 575.78 g/mol, XLogP of 5.59, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-cyclopentyl-2-[[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide is sourced from PubChem (CID 125056206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).