(2R)-N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]propanamide

C32H40ClN3O6S — CID 125108926

IUPAC(2R)-N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]propanamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NC(C)(C)C)c2cc(C)cc(C)c2)cc1OC
InChIInChI=1S/C32H40ClN3O6S/c1-21-14-22(2)16-26(15-21)36(43(39,40)27-12-13-28(41-7)29(18-27)42-8)20-30(37)35(19-24-10-9-11-25(33)17-24)23(3)31(38)34-32(4,5)6/h9-18,23H,19-20H2,1-8H3,(H,34,38)/t23-/m1/s1
InChIKeyQCUHPEQJJTZWKL-HSZRJFAPSA-N
MW630.21 g/mol
LogP5.50
Rot. Bonds11

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

(2R)-N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]propanamide (PubChem CID 125108926) has the molecular formula C32H40ClN3O6S and a molecular weight of 630.21 g/mol. Its IUPAC name is (2R)-N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]propanamide.

Molecular Properties

Compound Name(2R)-N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]propanamide
PubChem CID125108926
Molecular FormulaC32H40ClN3O6S
Molecular Weight630.21 g/mol
Exact Mass629.23
IUPAC Name(2R)-N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]propanamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NC(C)(C)C)c2cc(C)cc(C)c2)cc1OC
InChIInChI=1S/C32H40ClN3O6S/c1-21-14-22(2)16-26(15-21)36(43(39,40)27-12-13-28(41-7)29(18-27)42-8)20-30(37)35(19-24-10-9-11-25(33)17-24)23(3)31(38)34-32(4,5)6/h9-18,23H,19-20H2,1-8H3,(H,34,38)/t23-/m1/s1
InChIKeyQCUHPEQJJTZWKL-HSZRJFAPSA-N
XLogP5.50
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.21
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R)-N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]-N-methylpropanamide
CID 132633358
(2R)-2-[(3-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]-N-methylpropanamide
CID 100613635
N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]propanamide
CID 132758471
2-[(3-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 133261730
(2S)-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100658484
N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 133153749
N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]propanamide
CID 132757514
(2S)-2-[(3-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 100715680
N-tert-butyl-2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]propanamide
CID 133153857
2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide
CID 132634531
2-[(3-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132644802
(2S)-2-[(3-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 100704087

Frequently Asked Questions

What is the IUPAC name of (2R)-N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]propanamide?
The IUPAC name of (2R)-N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]propanamide (CID 125108926) is (2R)-N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]propanamide.
What is the SMILES notation for (2R)-N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]propanamide?
The canonical SMILES for (2R)-N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]propanamide is COc1ccc(S(=O)(=O)N(CC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NC(C)(C)C)c2cc(C)cc(C)c2)cc1OC.
What is the InChIKey of (2R)-N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]propanamide?
The InChIKey is QCUHPEQJJTZWKL-HSZRJFAPSA-N. The full InChI is InChI=1S/C32H40ClN3O6S/c1-21-14-22(2)16-26(15-21)36(43(39,40)27-12-13-28(41-7)29(18-27)42-8)20-30(37)35(19-24-10-9-11-25(33)17-24)23(3)31(38)34-32(4,5)6/h9-18,23H,19-20H2,1-8H3,(H,34,38)/t23-/m1/s1.
What are the key properties of (2R)-N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]propanamide?
(2R)-N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]propanamide has a molecular weight of 630.21 g/mol, XLogP of 5.50, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]propanamide is sourced from PubChem (CID 125108926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).