2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide

C36H41N3O4S — CID 133147442

IUPAC2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
SMILESCc1ccc(CN(C(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccccc2)C(Cc2ccccc2)C(=O)NC(C)(C)C)cc1
InChIInChI=1S/C36H41N3O4S/c1-27-16-20-30(21-17-27)25-38(33(35(41)37-36(3,4)5)24-29-12-8-6-9-13-29)34(40)26-39(31-22-18-28(2)19-23-31)44(42,43)32-14-10-7-11-15-32/h6-23,33H,24-26H2,1-5H3,(H,37,41)
InChIKeyNIZXXSOWGLCYRD-UHFFFAOYSA-N
MW611.81 g/mol
LogP6.05
Rot. Bonds11

About 2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide

2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide (PubChem CID 133147442) has the molecular formula C36H41N3O4S and a molecular weight of 611.81 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
PubChem CID133147442
Molecular FormulaC36H41N3O4S
Molecular Weight611.81 g/mol
Exact Mass611.28
IUPAC Name2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
SMILESCc1ccc(CN(C(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccccc2)C(Cc2ccccc2)C(=O)NC(C)(C)C)cc1
InChIInChI=1S/C36H41N3O4S/c1-27-16-20-30(21-17-27)25-38(33(35(41)37-36(3,4)5)24-29-12-8-6-9-13-29)34(40)26-39(31-22-18-28(2)19-23-31)44(42,43)32-14-10-7-11-15-32/h6-23,33H,24-26H2,1-5H3,(H,37,41)
InChIKeyNIZXXSOWGLCYRD-UHFFFAOYSA-N
XLogP6.05
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.81
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-tert-butyl-2-[(4-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 125111300
(2R)-2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 125103205
2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133147452
2-[benzyl-[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133146496
(2R)-N-tert-butyl-2-[(4-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide
CID 125108984
(2R)-N-tert-butyl-2-[[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 125103025
(2R)-N-tert-butyl-2-[[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 125110260
2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133146774
(2R)-N-tert-butyl-2-[[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 125097254
2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-tert-butylbutanamide
CID 132738373
N-tert-butyl-2-[[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133147563
(2R)-2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 125092513

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide (CID 133147442) is 2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide is Cc1ccc(CN(C(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccccc2)C(Cc2ccccc2)C(=O)NC(C)(C)C)cc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide?
The InChIKey is NIZXXSOWGLCYRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41N3O4S/c1-27-16-20-30(21-17-27)25-38(33(35(41)37-36(3,4)5)24-29-12-8-6-9-13-29)34(40)26-39(31-22-18-28(2)19-23-31)44(42,43)32-14-10-7-11-15-32/h6-23,33H,24-26H2,1-5H3,(H,37,41).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide?
2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide has a molecular weight of 611.81 g/mol, XLogP of 6.05, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide is sourced from PubChem (CID 133147442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).