(2R)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]propanamide

C33H39Cl2N3O6S — CID 125049083

IUPAC(2R)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]propanamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](C)C(=O)NC2CCCC2)c2cc(C)cc(C)c2)cc1OC
InChIInChI=1S/C33H39Cl2N3O6S/c1-21-14-22(2)16-27(15-21)38(45(41,42)28-12-13-30(43-4)31(18-28)44-5)20-32(39)37(19-24-10-11-25(34)17-29(24)35)23(3)33(40)36-26-8-6-7-9-26/h10-18,23,26H,6-9,19-20H2,1-5H3,(H,36,40)/t23-/m1/s1
InChIKeyBHLRZVWZAZQJNR-HSZRJFAPSA-N
MW676.66 g/mol
LogP6.30
Rot. Bonds12

About (2R)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]propanamide

(2R)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]propanamide (PubChem CID 125049083) has the molecular formula C33H39Cl2N3O6S and a molecular weight of 676.66 g/mol. Its IUPAC name is (2R)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]propanamide.

Molecular Properties

Compound Name(2R)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]propanamide
PubChem CID125049083
Molecular FormulaC33H39Cl2N3O6S
Molecular Weight676.66 g/mol
Exact Mass675.19
IUPAC Name(2R)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]propanamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](C)C(=O)NC2CCCC2)c2cc(C)cc(C)c2)cc1OC
InChIInChI=1S/C33H39Cl2N3O6S/c1-21-14-22(2)16-27(15-21)38(45(41,42)28-12-13-30(43-4)31(18-28)44-5)20-32(39)37(19-24-10-11-25(34)17-29(24)35)23(3)33(40)36-26-8-6-7-9-26/h10-18,23,26H,6-9,19-20H2,1-5H3,(H,36,40)/t23-/m1/s1
InChIKeyBHLRZVWZAZQJNR-HSZRJFAPSA-N
XLogP6.30
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.66
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 125056824
N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]propanamide
CID 132647163
2-[(3-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 133261730
2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132644645
2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132646671
N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 132633095
(2R)-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentylpropanamide
CID 125053435
2-[(4-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 133196324
N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]butanamide
CID 132646073
(2R)-2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125057918
2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132642419
(2R)-2-[(2,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 125071926

Frequently Asked Questions

What is the IUPAC name of (2R)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]propanamide?
The IUPAC name of (2R)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]propanamide (CID 125049083) is (2R)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]propanamide.
What is the SMILES notation for (2R)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]propanamide?
The canonical SMILES for (2R)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]propanamide is COc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](C)C(=O)NC2CCCC2)c2cc(C)cc(C)c2)cc1OC.
What is the InChIKey of (2R)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]propanamide?
The InChIKey is BHLRZVWZAZQJNR-HSZRJFAPSA-N. The full InChI is InChI=1S/C33H39Cl2N3O6S/c1-21-14-22(2)16-27(15-21)38(45(41,42)28-12-13-30(43-4)31(18-28)44-5)20-32(39)37(19-24-10-11-25(34)17-29(24)35)23(3)33(40)36-26-8-6-7-9-26/h10-18,23,26H,6-9,19-20H2,1-5H3,(H,36,40)/t23-/m1/s1.
What are the key properties of (2R)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]propanamide?
(2R)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]propanamide has a molecular weight of 676.66 g/mol, XLogP of 6.30, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]propanamide is sourced from PubChem (CID 125049083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).