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

C33H41N3O4S — CID 125050392

IUPAC(2R)-N-cyclopentyl-2-[[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC2CCCC2)c2ccc(C)cc2C)cc1
InChIInChI=1S/C33H41N3O4S/c1-24-14-17-30(18-15-24)41(39,40)36(31-19-16-25(2)22-26(31)3)23-32(37)35(21-20-28-10-6-5-7-11-28)27(4)33(38)34-29-12-8-9-13-29/h5-7,10-11,14-19,22,27,29H,8-9,12-13,20-21,23H2,1-4H3,(H,34,38)/t27-/m1/s1
InChIKeyAVQMFWFJXYYQML-HHHXNRCGSA-N
MW575.78 g/mol
LogP5.33
Rot. Bonds11

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

(2R)-N-cyclopentyl-2-[[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide (PubChem CID 125050392) 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]-(2-phenylethyl)amino]propanamide.

Molecular Properties

Compound Name(2R)-N-cyclopentyl-2-[[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
PubChem CID125050392
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]-(2-phenylethyl)amino]propanamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC2CCCC2)c2ccc(C)cc2C)cc1
InChIInChI=1S/C33H41N3O4S/c1-24-14-17-30(18-15-24)41(39,40)36(31-19-16-25(2)22-26(31)3)23-32(37)35(21-20-28-10-6-5-7-11-28)27(4)33(38)34-29-12-8-9-13-29/h5-7,10-11,14-19,22,27,29H,8-9,12-13,20-21,23H2,1-4H3,(H,34,38)/t27-/m1/s1
InChIKeyAVQMFWFJXYYQML-HHHXNRCGSA-N
XLogP5.33
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 ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-cyclohexyl-2-[[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
CID 100602962
2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-cyclopentylpropanamide
CID 132634795
(2S)-N-cyclohexyl-2-[[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 100517949
N-cyclohexyl-2-[[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 132633611
2-[[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)propanamide
CID 132741475
N-cyclopentyl-2-[[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 132631181
(2R)-N-cyclopentyl-2-[[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 125056206
(2S)-N-cyclohexyl-2-[[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 100519262
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 125081928
(2S)-N-cyclohexyl-2-[[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 100520788
2-[benzyl-[2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 132628769
2-[benzyl-[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 132632333

Frequently Asked Questions

What is the IUPAC name of (2R)-N-cyclopentyl-2-[[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide?
The IUPAC name of (2R)-N-cyclopentyl-2-[[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide (CID 125050392) is (2R)-N-cyclopentyl-2-[[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide.
What is the SMILES notation for (2R)-N-cyclopentyl-2-[[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide?
The canonical SMILES for (2R)-N-cyclopentyl-2-[[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide is Cc1ccc(S(=O)(=O)N(CC(=O)N(CCc2ccccc2)[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]-(2-phenylethyl)amino]propanamide?
The InChIKey is AVQMFWFJXYYQML-HHHXNRCGSA-N. The full InChI is InChI=1S/C33H41N3O4S/c1-24-14-17-30(18-15-24)41(39,40)36(31-19-16-25(2)22-26(31)3)23-32(37)35(21-20-28-10-6-5-7-11-28)27(4)33(38)34-29-12-8-9-13-29/h5-7,10-11,14-19,22,27,29H,8-9,12-13,20-21,23H2,1-4H3,(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]-(2-phenylethyl)amino]propanamide?
(2R)-N-cyclopentyl-2-[[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide has a molecular weight of 575.78 g/mol, XLogP of 5.33, 11 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]-(2-phenylethyl)amino]propanamide is sourced from PubChem (CID 125050392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).