(2R)-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-(2-phenylethyl)amino]-N-cyclopentylpropanamide

C33H40ClN3O7S — CID 125051147

IUPAC(2R)-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-(2-phenylethyl)amino]-N-cyclopentylpropanamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC2CCCC2)c2cc(Cl)ccc2OC)cc1OC
InChIInChI=1S/C33H40ClN3O7S/c1-23(33(39)35-26-12-8-9-13-26)36(19-18-24-10-6-5-7-11-24)32(38)22-37(28-20-25(34)14-16-29(28)42-2)45(40,41)27-15-17-30(43-3)31(21-27)44-4/h5-7,10-11,14-17,20-21,23,26H,8-9,12-13,18-19,22H2,1-4H3,(H,35,39)/t23-/m1/s1
InChIKeyBXOOKXKNCMUPFK-HSZRJFAPSA-N
MW658.22 g/mol
LogP5.08
Rot. Bonds14

About (2R)-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-(2-phenylethyl)amino]-N-cyclopentylpropanamide

(2R)-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-(2-phenylethyl)amino]-N-cyclopentylpropanamide (PubChem CID 125051147) has the molecular formula C33H40ClN3O7S and a molecular weight of 658.22 g/mol. Its IUPAC name is (2R)-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-(2-phenylethyl)amino]-N-cyclopentylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-(2-phenylethyl)amino]-N-cyclopentylpropanamide
PubChem CID125051147
Molecular FormulaC33H40ClN3O7S
Molecular Weight658.22 g/mol
Exact Mass657.23
IUPAC Name(2R)-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-(2-phenylethyl)amino]-N-cyclopentylpropanamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC2CCCC2)c2cc(Cl)ccc2OC)cc1OC
InChIInChI=1S/C33H40ClN3O7S/c1-23(33(39)35-26-12-8-9-13-26)36(19-18-24-10-6-5-7-11-24)32(38)22-37(28-20-25(34)14-16-29(28)42-2)45(40,41)27-15-17-30(43-3)31(21-27)44-4/h5-7,10-11,14-17,20-21,23,26H,8-9,12-13,18-19,22H2,1-4H3,(H,35,39)/t23-/m1/s1
InChIKeyBXOOKXKNCMUPFK-HSZRJFAPSA-N
XLogP5.08
TPSA114.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.22
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-(2-phenylethyl)amino]-N-cyclopentylpropanamide
CID 125061623
(2S)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide
CID 100517604
(2S)-N-cyclohexyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 100519441
(2S)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide
CID 100602508
2-[benzyl-[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]amino]-N-cyclohexylbutanamide
CID 132645525
(2R)-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentylpropanamide
CID 125053435
2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132646671
(2S)-2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide
CID 100603440
(2R)-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 125059808
(2R)-2-[(3-bromophenyl)methyl-[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 125079364
(2R)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 125094692
(2R)-N-cyclohexyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 125060964

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-(2-phenylethyl)amino]-N-cyclopentylpropanamide?
The IUPAC name of (2R)-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-(2-phenylethyl)amino]-N-cyclopentylpropanamide (CID 125051147) is (2R)-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-(2-phenylethyl)amino]-N-cyclopentylpropanamide.
What is the SMILES notation for (2R)-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-(2-phenylethyl)amino]-N-cyclopentylpropanamide?
The canonical SMILES for (2R)-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-(2-phenylethyl)amino]-N-cyclopentylpropanamide is COc1ccc(S(=O)(=O)N(CC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC2CCCC2)c2cc(Cl)ccc2OC)cc1OC.
What is the InChIKey of (2R)-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-(2-phenylethyl)amino]-N-cyclopentylpropanamide?
The InChIKey is BXOOKXKNCMUPFK-HSZRJFAPSA-N. The full InChI is InChI=1S/C33H40ClN3O7S/c1-23(33(39)35-26-12-8-9-13-26)36(19-18-24-10-6-5-7-11-24)32(38)22-37(28-20-25(34)14-16-29(28)42-2)45(40,41)27-15-17-30(43-3)31(21-27)44-4/h5-7,10-11,14-17,20-21,23,26H,8-9,12-13,18-19,22H2,1-4H3,(H,35,39)/t23-/m1/s1.
What are the key properties of (2R)-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-(2-phenylethyl)amino]-N-cyclopentylpropanamide?
(2R)-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-(2-phenylethyl)amino]-N-cyclopentylpropanamide has a molecular weight of 658.22 g/mol, XLogP of 5.08, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-(2-phenylethyl)amino]-N-cyclopentylpropanamide is sourced from PubChem (CID 125051147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).