2-[4-[benzenesulfonyl(methyl)amino]butanoyl-(2-phenylethyl)amino]-N-tert-butylbutanamide

C27H39N3O4S — CID 132619643

IUPAC2-[4-[benzenesulfonyl(methyl)amino]butanoyl-(2-phenylethyl)amino]-N-tert-butylbutanamide
SMILESCCC(C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H39N3O4S/c1-6-24(26(32)28-27(2,3)4)30(21-19-22-14-9-7-10-15-22)25(31)18-13-20-29(5)35(33,34)23-16-11-8-12-17-23/h7-12,14-17,24H,6,13,18-21H2,1-5H3,(H,28,32)
InChIKeyBFNIHYQPLWXJEP-UHFFFAOYSA-N
MW501.69 g/mol
LogP3.85
Rot. Bonds12

About 2-[4-[benzenesulfonyl(methyl)amino]butanoyl-(2-phenylethyl)amino]-N-tert-butylbutanamide

2-[4-[benzenesulfonyl(methyl)amino]butanoyl-(2-phenylethyl)amino]-N-tert-butylbutanamide (PubChem CID 132619643) has the molecular formula C27H39N3O4S and a molecular weight of 501.69 g/mol. Its IUPAC name is 2-[4-[benzenesulfonyl(methyl)amino]butanoyl-(2-phenylethyl)amino]-N-tert-butylbutanamide.

Molecular Properties

Compound Name2-[4-[benzenesulfonyl(methyl)amino]butanoyl-(2-phenylethyl)amino]-N-tert-butylbutanamide
PubChem CID132619643
Molecular FormulaC27H39N3O4S
Molecular Weight501.69 g/mol
Exact Mass501.27
IUPAC Name2-[4-[benzenesulfonyl(methyl)amino]butanoyl-(2-phenylethyl)amino]-N-tert-butylbutanamide
SMILESCCC(C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H39N3O4S/c1-6-24(26(32)28-27(2,3)4)30(21-19-22-14-9-7-10-15-22)25(31)18-13-20-29(5)35(33,34)23-16-11-8-12-17-23/h7-12,14-17,24H,6,13,18-21H2,1-5H3,(H,28,32)
InChIKeyBFNIHYQPLWXJEP-UHFFFAOYSA-N
XLogP3.85
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.69
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[4-[benzenesulfonyl(methyl)amino]butanoyl-(2-phenylethyl)amino]-N-cyclohexylbutanamide
CID 100607848
2-[4-[benzenesulfonyl(methyl)amino]butanoyl-benzylamino]-N-methylbutanamide
CID 132673536
2-[4-[benzenesulfonyl(methyl)amino]butanoyl-benzylamino]-N-(2-methylpropyl)butanamide
CID 132986209
(2R)-2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(4-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 100576278
4-[benzenesulfonyl(methyl)amino]-N-[1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(2-fluorophenyl)methyl]butanamide
CID 133145763
(2S)-2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(4-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 100576287
N-tert-butyl-2-[[2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
CID 132631628
N-tert-butyl-2-[[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
CID 132635100
(2R)-N-tert-butyl-2-[[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
CID 125050149
N-tert-butyl-2-[[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
CID 132639013
(2R)-2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(4-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100685869
N-tert-butyl-2-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
CID 132619648

Frequently Asked Questions

What is the IUPAC name of 2-[4-[benzenesulfonyl(methyl)amino]butanoyl-(2-phenylethyl)amino]-N-tert-butylbutanamide?
The IUPAC name of 2-[4-[benzenesulfonyl(methyl)amino]butanoyl-(2-phenylethyl)amino]-N-tert-butylbutanamide (CID 132619643) is 2-[4-[benzenesulfonyl(methyl)amino]butanoyl-(2-phenylethyl)amino]-N-tert-butylbutanamide.
What is the SMILES notation for 2-[4-[benzenesulfonyl(methyl)amino]butanoyl-(2-phenylethyl)amino]-N-tert-butylbutanamide?
The canonical SMILES for 2-[4-[benzenesulfonyl(methyl)amino]butanoyl-(2-phenylethyl)amino]-N-tert-butylbutanamide is CCC(C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[4-[benzenesulfonyl(methyl)amino]butanoyl-(2-phenylethyl)amino]-N-tert-butylbutanamide?
The InChIKey is BFNIHYQPLWXJEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N3O4S/c1-6-24(26(32)28-27(2,3)4)30(21-19-22-14-9-7-10-15-22)25(31)18-13-20-29(5)35(33,34)23-16-11-8-12-17-23/h7-12,14-17,24H,6,13,18-21H2,1-5H3,(H,28,32).
What are the key properties of 2-[4-[benzenesulfonyl(methyl)amino]butanoyl-(2-phenylethyl)amino]-N-tert-butylbutanamide?
2-[4-[benzenesulfonyl(methyl)amino]butanoyl-(2-phenylethyl)amino]-N-tert-butylbutanamide has a molecular weight of 501.69 g/mol, XLogP of 3.85, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[benzenesulfonyl(methyl)amino]butanoyl-(2-phenylethyl)amino]-N-tert-butylbutanamide is sourced from PubChem (CID 132619643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).