N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide

C35H36Cl3N3O4S — CID 133148171

IUPACN-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N(Cc2cccc(Cl)c2)C(Cc2ccccc2)C(=O)NC(C)(C)C)c2cc(Cl)cc(Cl)c2)cc1
InChIInChI=1S/C35H36Cl3N3O4S/c1-24-13-15-31(16-14-24)46(44,45)41(30-20-28(37)19-29(38)21-30)23-33(42)40(22-26-11-8-12-27(36)17-26)32(34(43)39-35(2,3)4)18-25-9-6-5-7-10-25/h5-17,19-21,32H,18,22-23H2,1-4H3,(H,39,43)
InChIKeySUWCURGETDICRE-UHFFFAOYSA-N
MW701.12 g/mol
LogP7.71
Rot. Bonds11

About N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide

N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide (PubChem CID 133148171) has the molecular formula C35H36Cl3N3O4S and a molecular weight of 701.12 g/mol. Its IUPAC name is N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
PubChem CID133148171
Molecular FormulaC35H36Cl3N3O4S
Molecular Weight701.12 g/mol
Exact Mass699.15
IUPAC NameN-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N(Cc2cccc(Cl)c2)C(Cc2ccccc2)C(=O)NC(C)(C)C)c2cc(Cl)cc(Cl)c2)cc1
InChIInChI=1S/C35H36Cl3N3O4S/c1-24-13-15-31(16-14-24)46(44,45)41(30-20-28(37)19-29(38)21-30)23-33(42)40(22-26-11-8-12-27(36)17-26)32(34(43)39-35(2,3)4)18-25-9-6-5-7-10-25/h5-17,19-21,32H,18,22-23H2,1-4H3,(H,39,43)
InChIKeySUWCURGETDICRE-UHFFFAOYSA-N
XLogP7.71
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.12
LogP ≤ 57.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-tert-butyl-2-[[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-3-phenylpropanamide
CID 125092910
2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133147131
(2R)-2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 125084582
(2R)-N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 125092935
N-tert-butyl-2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-3-phenylpropanamide
CID 133148180
(2R)-2-[(4-bromophenyl)methyl-[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 125092898
N-tert-butyl-2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-3-phenylpropanamide
CID 133148177
(2R)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 125090918
2-[(3-chlorophenyl)methyl-[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133171627
N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-3-phenylpropanamide
CID 133148237
N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133148341
N-tert-butyl-2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133147164

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide?
The IUPAC name of N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide (CID 133148171) is N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide.
What is the SMILES notation for N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide?
The canonical SMILES for N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide is Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2cccc(Cl)c2)C(Cc2ccccc2)C(=O)NC(C)(C)C)c2cc(Cl)cc(Cl)c2)cc1.
What is the InChIKey of N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide?
The InChIKey is SUWCURGETDICRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36Cl3N3O4S/c1-24-13-15-31(16-14-24)46(44,45)41(30-20-28(37)19-29(38)21-30)23-33(42)40(22-26-11-8-12-27(36)17-26)32(34(43)39-35(2,3)4)18-25-9-6-5-7-10-25/h5-17,19-21,32H,18,22-23H2,1-4H3,(H,39,43).
What are the key properties of N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide?
N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide has a molecular weight of 701.12 g/mol, XLogP of 7.71, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133148171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).