2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide

C28H41N3O4S — CID 132682333

IUPAC2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
SMILESCCCNC(=O)C(CC)N(CCc1ccccc1)C(=O)CN(c1ccc(C(C)(C)C)cc1)S(C)(=O)=O
InChIInChI=1S/C28H41N3O4S/c1-7-19-29-27(33)25(8-2)30(20-18-22-12-10-9-11-13-22)26(32)21-31(36(6,34)35)24-16-14-23(15-17-24)28(3,4)5/h9-17,25H,7-8,18-21H2,1-6H3,(H,29,33)
InChIKeyASZYXCMBJMZCQX-UHFFFAOYSA-N
MW515.72 g/mol
LogP4.13
Rot. Bonds12

About 2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide

2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide (PubChem CID 132682333) has the molecular formula C28H41N3O4S and a molecular weight of 515.72 g/mol. Its IUPAC name is 2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide.

Molecular Properties

Compound Name2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
PubChem CID132682333
Molecular FormulaC28H41N3O4S
Molecular Weight515.72 g/mol
Exact Mass515.28
IUPAC Name2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
SMILESCCCNC(=O)C(CC)N(CCc1ccccc1)C(=O)CN(c1ccc(C(C)(C)C)cc1)S(C)(=O)=O
InChIInChI=1S/C28H41N3O4S/c1-7-19-29-27(33)25(8-2)30(20-18-22-12-10-9-11-13-22)26(32)21-31(36(6,34)35)24-16-14-23(15-17-24)28(3,4)5/h9-17,25H,7-8,18-21H2,1-6H3,(H,29,33)
InChIKeyASZYXCMBJMZCQX-UHFFFAOYSA-N
XLogP4.13
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.72
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 100630697
N-butyl-2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
CID 132725864
(2R)-2-[[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 100631012
(2S)-2-[[2-(2-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 100630196
2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-ethylbutanamide
CID 132944695
(2S)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 100633467
2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide
CID 132682869
(2R)-2-[[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 100628978
2-[[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 132680057
(2R)-2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 125067168
(2S)-2-[[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 100636183
(2S)-2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 100511329

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide?
The IUPAC name of 2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide (CID 132682333) is 2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide.
What is the SMILES notation for 2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide?
The canonical SMILES for 2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide is CCCNC(=O)C(CC)N(CCc1ccccc1)C(=O)CN(c1ccc(C(C)(C)C)cc1)S(C)(=O)=O.
What is the InChIKey of 2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide?
The InChIKey is ASZYXCMBJMZCQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N3O4S/c1-7-19-29-27(33)25(8-2)30(20-18-22-12-10-9-11-13-22)26(32)21-31(36(6,34)35)24-16-14-23(15-17-24)28(3,4)5/h9-17,25H,7-8,18-21H2,1-6H3,(H,29,33).
What are the key properties of 2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide?
2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide has a molecular weight of 515.72 g/mol, XLogP of 4.13, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide is sourced from PubChem (CID 132682333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).