(2R)-2-[benzyl-[2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetyl]amino]-N-tert-butylpropanamide

C30H36ClN3O4S — CID 125104910

IUPAC(2R)-2-[benzyl-[2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetyl]amino]-N-tert-butylpropanamide
SMILESCc1ccc(N(CC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC(C)(C)C)S(=O)(=O)c2ccc(Cl)cc2)cc1C
InChIInChI=1S/C30H36ClN3O4S/c1-21-12-15-26(18-22(21)2)34(39(37,38)27-16-13-25(31)14-17-27)20-28(35)33(19-24-10-8-7-9-11-24)23(3)29(36)32-30(4,5)6/h7-18,23H,19-20H2,1-6H3,(H,32,36)/t23-/m1/s1
InChIKeyYFQCVULEWFWBMA-HSZRJFAPSA-N
MW570.16 g/mol
LogP5.48
Rot. Bonds9

About (2R)-2-[benzyl-[2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetyl]amino]-N-tert-butylpropanamide

(2R)-2-[benzyl-[2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetyl]amino]-N-tert-butylpropanamide (PubChem CID 125104910) has the molecular formula C30H36ClN3O4S and a molecular weight of 570.16 g/mol. Its IUPAC name is (2R)-2-[benzyl-[2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetyl]amino]-N-tert-butylpropanamide.

Molecular Properties

Compound Name(2R)-2-[benzyl-[2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetyl]amino]-N-tert-butylpropanamide
PubChem CID125104910
Molecular FormulaC30H36ClN3O4S
Molecular Weight570.16 g/mol
Exact Mass569.21
IUPAC Name(2R)-2-[benzyl-[2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetyl]amino]-N-tert-butylpropanamide
SMILESCc1ccc(N(CC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC(C)(C)C)S(=O)(=O)c2ccc(Cl)cc2)cc1C
InChIInChI=1S/C30H36ClN3O4S/c1-21-12-15-26(18-22(21)2)34(39(37,38)27-16-13-25(31)14-17-27)20-28(35)33(19-24-10-8-7-9-11-24)23(3)29(36)32-30(4,5)6/h7-18,23H,19-20H2,1-6H3,(H,32,36)/t23-/m1/s1
InChIKeyYFQCVULEWFWBMA-HSZRJFAPSA-N
XLogP5.48
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.16
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(4-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetyl]amino]-N-tert-butylpropanamide
CID 125107590
(2R)-N-tert-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
CID 125059220
2-[benzyl-[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-tert-butylpropanamide
CID 132739898
2-[benzyl-[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]amino]-N-tert-butylpropanamide
CID 132739882
(2R)-N-tert-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 125060514
N-tert-butyl-2-[[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 132741735
N-tert-butyl-2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 132739987
2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-benzylamino]-N-tert-butylpropanamide
CID 132739886
(2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-tert-butylpropanamide
CID 125111118
(2R)-N-tert-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 125112977
2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-tert-butylpropanamide
CID 132743541
2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-(2-phenylethyl)amino]-N-tert-butylpropanamide
CID 132738348

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[benzyl-[2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetyl]amino]-N-tert-butylpropanamide?
The IUPAC name of (2R)-2-[benzyl-[2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetyl]amino]-N-tert-butylpropanamide (CID 125104910) is (2R)-2-[benzyl-[2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetyl]amino]-N-tert-butylpropanamide.
What is the SMILES notation for (2R)-2-[benzyl-[2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetyl]amino]-N-tert-butylpropanamide?
The canonical SMILES for (2R)-2-[benzyl-[2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetyl]amino]-N-tert-butylpropanamide is Cc1ccc(N(CC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC(C)(C)C)S(=O)(=O)c2ccc(Cl)cc2)cc1C.
What is the InChIKey of (2R)-2-[benzyl-[2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetyl]amino]-N-tert-butylpropanamide?
The InChIKey is YFQCVULEWFWBMA-HSZRJFAPSA-N. The full InChI is InChI=1S/C30H36ClN3O4S/c1-21-12-15-26(18-22(21)2)34(39(37,38)27-16-13-25(31)14-17-27)20-28(35)33(19-24-10-8-7-9-11-24)23(3)29(36)32-30(4,5)6/h7-18,23H,19-20H2,1-6H3,(H,32,36)/t23-/m1/s1.
What are the key properties of (2R)-2-[benzyl-[2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetyl]amino]-N-tert-butylpropanamide?
(2R)-2-[benzyl-[2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetyl]amino]-N-tert-butylpropanamide has a molecular weight of 570.16 g/mol, XLogP of 5.48, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[benzyl-[2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetyl]amino]-N-tert-butylpropanamide is sourced from PubChem (CID 125104910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).