N-tert-butyl-2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide

C29H32Cl3N3O4S — CID 133193478

IUPACN-tert-butyl-2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
SMILESCN(CC(=O)N(Cc1ccc(Cl)cc1Cl)C(Cc1ccccc1)C(=O)NC(C)(C)C)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C29H32Cl3N3O4S/c1-29(2,3)33-28(37)26(16-20-8-6-5-7-9-20)35(18-21-10-11-23(31)17-25(21)32)27(36)19-34(4)40(38,39)24-14-12-22(30)13-15-24/h5-15,17,26H,16,18-19H2,1-4H3,(H,33,37)
InChIKeyGZHFIHAAJSQTKP-UHFFFAOYSA-N
MW625.02 g/mol
LogP5.82
Rot. Bonds10

About N-tert-butyl-2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide

N-tert-butyl-2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 133193478) has the molecular formula C29H32Cl3N3O4S and a molecular weight of 625.02 g/mol. Its IUPAC name is N-tert-butyl-2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
PubChem CID133193478
Molecular FormulaC29H32Cl3N3O4S
Molecular Weight625.02 g/mol
Exact Mass623.12
IUPAC NameN-tert-butyl-2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
SMILESCN(CC(=O)N(Cc1ccc(Cl)cc1Cl)C(Cc1ccccc1)C(=O)NC(C)(C)C)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C29H32Cl3N3O4S/c1-29(2,3)33-28(37)26(16-20-8-6-5-7-9-20)35(18-21-10-11-23(31)17-25(21)32)27(36)19-34(4)40(38,39)24-14-12-22(30)13-15-24/h5-15,17,26H,16,18-19H2,1-4H3,(H,33,37)
InChIKeyGZHFIHAAJSQTKP-UHFFFAOYSA-N
XLogP5.82
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.02
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]amino]-3-phenylpropanamide
CID 125089533
N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133193257
(2R)-N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 125098584
2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133193226
(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 125084452
2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133193243
2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133193361
(2R)-N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 125103201
2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133148002
2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133193233
N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133193281
N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]amino]-3-phenylpropanamide
CID 133147956

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide?
The IUPAC name of N-tert-butyl-2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide (CID 133193478) is N-tert-butyl-2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide.
What is the SMILES notation for N-tert-butyl-2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide?
The canonical SMILES for N-tert-butyl-2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide is CN(CC(=O)N(Cc1ccc(Cl)cc1Cl)C(Cc1ccccc1)C(=O)NC(C)(C)C)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of N-tert-butyl-2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide?
The InChIKey is GZHFIHAAJSQTKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32Cl3N3O4S/c1-29(2,3)33-28(37)26(16-20-8-6-5-7-9-20)35(18-21-10-11-23(31)17-25(21)32)27(36)19-34(4)40(38,39)24-14-12-22(30)13-15-24/h5-15,17,26H,16,18-19H2,1-4H3,(H,33,37).
What are the key properties of N-tert-butyl-2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide?
N-tert-butyl-2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 625.02 g/mol, XLogP of 5.82, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133193478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).