N-tert-butyl-2-[(2-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]butanamide

C37H43N3O5S — CID 132756764

IUPACN-tert-butyl-2-[(2-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]butanamide
SMILESCCC(C(=O)NC(C)(C)C)N(Cc1ccccc1C)C(=O)CN(c1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C37H43N3O5S/c1-7-34(36(42)38-37(4,5)6)39(25-29-14-12-11-13-28(29)3)35(41)26-40(46(43,44)33-23-17-27(2)18-24-33)30-19-21-32(22-20-30)45-31-15-9-8-10-16-31/h8-24,34H,7,25-26H2,1-6H3,(H,38,42)
InChIKeyNOTIZHQXNYCBFK-UHFFFAOYSA-N
MW641.83 g/mol
LogP7.01
Rot. Bonds12

About N-tert-butyl-2-[(2-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]butanamide

N-tert-butyl-2-[(2-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]butanamide (PubChem CID 132756764) has the molecular formula C37H43N3O5S and a molecular weight of 641.83 g/mol. Its IUPAC name is N-tert-butyl-2-[(2-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]butanamide.

Molecular Properties

Compound NameN-tert-butyl-2-[(2-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]butanamide
PubChem CID132756764
Molecular FormulaC37H43N3O5S
Molecular Weight641.83 g/mol
Exact Mass641.29
IUPAC NameN-tert-butyl-2-[(2-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]butanamide
SMILESCCC(C(=O)NC(C)(C)C)N(Cc1ccccc1C)C(=O)CN(c1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C37H43N3O5S/c1-7-34(36(42)38-37(4,5)6)39(25-29-14-12-11-13-28(29)3)35(41)26-40(46(43,44)33-23-17-27(2)18-24-33)30-19-21-32(22-20-30)45-31-15-9-8-10-16-31/h8-24,34H,7,25-26H2,1-6H3,(H,38,42)
InChIKeyNOTIZHQXNYCBFK-UHFFFAOYSA-N
XLogP7.01
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.83
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-tert-butylbutanamide
CID 132745674
2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-tert-butylbutanamide
CID 132758052
2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-tert-butylbutanamide
CID 132741749
2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-tert-butylbutanamide
CID 132741743
(2R)-N-tert-butyl-2-[(4-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide
CID 125108984
2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133146774
N-tert-butyl-2-[(2-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133146813
2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-tert-butylbutanamide
CID 132738373
(2R)-N-tert-butyl-2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 125061236
2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-tert-butylbutanamide
CID 132642590
N-tert-butyl-2-[[2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 132745100
N-ethyl-2-[(2-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide
CID 132683239

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[(2-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]butanamide?
The IUPAC name of N-tert-butyl-2-[(2-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]butanamide (CID 132756764) is N-tert-butyl-2-[(2-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]butanamide.
What is the SMILES notation for N-tert-butyl-2-[(2-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]butanamide?
The canonical SMILES for N-tert-butyl-2-[(2-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]butanamide is CCC(C(=O)NC(C)(C)C)N(Cc1ccccc1C)C(=O)CN(c1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-tert-butyl-2-[(2-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]butanamide?
The InChIKey is NOTIZHQXNYCBFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43N3O5S/c1-7-34(36(42)38-37(4,5)6)39(25-29-14-12-11-13-28(29)3)35(41)26-40(46(43,44)33-23-17-27(2)18-24-33)30-19-21-32(22-20-30)45-31-15-9-8-10-16-31/h8-24,34H,7,25-26H2,1-6H3,(H,38,42).
What are the key properties of N-tert-butyl-2-[(2-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]butanamide?
N-tert-butyl-2-[(2-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]butanamide has a molecular weight of 641.83 g/mol, XLogP of 7.01, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[(2-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]butanamide is sourced from PubChem (CID 132756764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).