(2R)-N-tert-butyl-2-[[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide

C35H35Cl4N3O4S — CID 125091705

IUPAC(2R)-N-tert-butyl-2-[[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)c2cccc(Cl)c2Cl)cc1
InChIInChI=1S/C35H35Cl4N3O4S/c1-23-13-16-26(17-14-23)47(45,46)42(30-12-8-11-28(37)33(30)39)22-32(43)41(21-25-15-18-27(36)29(38)19-25)31(34(44)40-35(2,3)4)20-24-9-6-5-7-10-24/h5-19,31H,20-22H2,1-4H3,(H,40,44)/t31-/m1/s1
InChIKeyJGDORNLHKZBJIU-WJOKGBTCSA-N
MW735.56 g/mol
LogP8.36
Rot. Bonds11

About (2R)-N-tert-butyl-2-[[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide

(2R)-N-tert-butyl-2-[[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 125091705) has the molecular formula C35H35Cl4N3O4S and a molecular weight of 735.56 g/mol. Its IUPAC name is (2R)-N-tert-butyl-2-[[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-N-tert-butyl-2-[[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
PubChem CID125091705
Molecular FormulaC35H35Cl4N3O4S
Molecular Weight735.56 g/mol
Exact Mass733.11
IUPAC Name(2R)-N-tert-butyl-2-[[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)c2cccc(Cl)c2Cl)cc1
InChIInChI=1S/C35H35Cl4N3O4S/c1-23-13-16-26(17-14-23)47(45,46)42(30-12-8-11-28(37)33(30)39)22-32(43)41(21-25-15-18-27(36)29(38)19-25)31(34(44)40-35(2,3)4)20-24-9-6-5-7-10-24/h5-19,31H,20-22H2,1-4H3,(H,40,44)/t31-/m1/s1
InChIKeyJGDORNLHKZBJIU-WJOKGBTCSA-N
XLogP8.36
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.56
LogP ≤ 58.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 125084568
(2R)-2-[[2-[N-(benzenesulfonyl)-2,3-dichloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 125092435
N-tert-butyl-2-[[2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 133193789
N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133193595
N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133193615
N-cyclopentyl-2-[[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 133251510
N-tert-butyl-2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133147183
2-[benzyl-[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133146515
(2R)-N-tert-butyl-2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 125092875
N-tert-butyl-2-[[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133147677
N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133148341
2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133147118

Frequently Asked Questions

What is the IUPAC name of (2R)-N-tert-butyl-2-[[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide?
The IUPAC name of (2R)-N-tert-butyl-2-[[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide (CID 125091705) is (2R)-N-tert-butyl-2-[[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide.
What is the SMILES notation for (2R)-N-tert-butyl-2-[[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide?
The canonical SMILES for (2R)-N-tert-butyl-2-[[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide is Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)c2cccc(Cl)c2Cl)cc1.
What is the InChIKey of (2R)-N-tert-butyl-2-[[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide?
The InChIKey is JGDORNLHKZBJIU-WJOKGBTCSA-N. The full InChI is InChI=1S/C35H35Cl4N3O4S/c1-23-13-16-26(17-14-23)47(45,46)42(30-12-8-11-28(37)33(30)39)22-32(43)41(21-25-15-18-27(36)29(38)19-25)31(34(44)40-35(2,3)4)20-24-9-6-5-7-10-24/h5-19,31H,20-22H2,1-4H3,(H,40,44)/t31-/m1/s1.
What are the key properties of (2R)-N-tert-butyl-2-[[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide?
(2R)-N-tert-butyl-2-[[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 735.56 g/mol, XLogP of 8.36, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-tert-butyl-2-[[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 125091705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).