N-tert-butyl-2-[[2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide

C33H43N3O4S — CID 132631628

IUPACN-tert-butyl-2-[[2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
SMILESCCC(C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C33H43N3O4S/c1-8-29(32(38)34-33(5,6)7)35(21-20-27-12-10-9-11-13-27)31(37)23-36(30-22-25(3)14-17-26(30)4)41(39,40)28-18-15-24(2)16-19-28/h9-19,22,29H,8,20-21,23H2,1-7H3,(H,34,38)
InChIKeySOGVUHPKNCILRA-UHFFFAOYSA-N
MW577.79 g/mol
LogP5.57
Rot. Bonds11

About N-tert-butyl-2-[[2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide

N-tert-butyl-2-[[2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide (PubChem CID 132631628) has the molecular formula C33H43N3O4S and a molecular weight of 577.79 g/mol. Its IUPAC name is N-tert-butyl-2-[[2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
PubChem CID132631628
Molecular FormulaC33H43N3O4S
Molecular Weight577.79 g/mol
Exact Mass577.30
IUPAC NameN-tert-butyl-2-[[2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
SMILESCCC(C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C33H43N3O4S/c1-8-29(32(38)34-33(5,6)7)35(21-20-27-12-10-9-11-13-27)31(37)23-36(30-22-25(3)14-17-26(30)4)41(39,40)28-18-15-24(2)16-19-28/h9-19,22,29H,8,20-21,23H2,1-7H3,(H,34,38)
InChIKeySOGVUHPKNCILRA-UHFFFAOYSA-N
XLogP5.57
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.79
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-tert-butyl-2-[[2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 132745100
N-tert-butyl-2-[[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
CID 132639013
2-[[2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-tert-butylbutanamide
CID 132741719
N-butan-2-yl-2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
CID 132749814
2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide
CID 132746593
2-[[2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl]-benzylamino]-N-tert-butyl-3-phenylpropanamide
CID 133146447
(2R)-N-tert-butyl-2-[[2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 125110281
2-[benzyl-[2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-ethylbutanamide
CID 132685424
(2R)-2-[[2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)propanamide
CID 125068065
2-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]-(2-phenylethyl)amino]-N-ethylbutanamide
CID 132680294
(2R)-N-tert-butyl-2-[[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 125054301
N-tert-butyl-2-[[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 132745104

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide?
The IUPAC name of N-tert-butyl-2-[[2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide (CID 132631628) is N-tert-butyl-2-[[2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide.
What is the SMILES notation for N-tert-butyl-2-[[2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide?
The canonical SMILES for N-tert-butyl-2-[[2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide is CCC(C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-tert-butyl-2-[[2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide?
The InChIKey is SOGVUHPKNCILRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N3O4S/c1-8-29(32(38)34-33(5,6)7)35(21-20-27-12-10-9-11-13-27)31(37)23-36(30-22-25(3)14-17-26(30)4)41(39,40)28-18-15-24(2)16-19-28/h9-19,22,29H,8,20-21,23H2,1-7H3,(H,34,38).
What are the key properties of N-tert-butyl-2-[[2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide?
N-tert-butyl-2-[[2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide has a molecular weight of 577.79 g/mol, XLogP of 5.57, 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-[[2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide is sourced from PubChem (CID 132631628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).