(2R)-N-tert-butyl-2-[[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide

C32H40FN3O5S — CID 125050149

IUPAC(2R)-N-tert-butyl-2-[[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
SMILESCCOc1ccc(N(CC(=O)N(CCc2ccccc2)[C@H](CC)C(=O)NC(C)(C)C)S(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C32H40FN3O5S/c1-6-29(31(38)34-32(3,4)5)35(22-21-24-11-9-8-10-12-24)30(37)23-36(26-15-17-27(18-16-26)41-7-2)42(39,40)28-19-13-25(33)14-20-28/h8-20,29H,6-7,21-23H2,1-5H3,(H,34,38)/t29-/m1/s1
InChIKeyCHSHYVYAHJTEJR-GDLZYMKVSA-N
MW597.75 g/mol
LogP5.18
Rot. Bonds13

About (2R)-N-tert-butyl-2-[[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide

(2R)-N-tert-butyl-2-[[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide (PubChem CID 125050149) has the molecular formula C32H40FN3O5S and a molecular weight of 597.75 g/mol. Its IUPAC name is (2R)-N-tert-butyl-2-[[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide.

Molecular Properties

Compound Name(2R)-N-tert-butyl-2-[[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
PubChem CID125050149
Molecular FormulaC32H40FN3O5S
Molecular Weight597.75 g/mol
Exact Mass597.27
IUPAC Name(2R)-N-tert-butyl-2-[[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
SMILESCCOc1ccc(N(CC(=O)N(CCc2ccccc2)[C@H](CC)C(=O)NC(C)(C)C)S(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C32H40FN3O5S/c1-6-29(31(38)34-32(3,4)5)35(22-21-24-11-9-8-10-12-24)30(37)23-36(26-15-17-27(18-16-26)41-7-2)42(39,40)28-19-13-25(33)14-20-28/h8-20,29H,6-7,21-23H2,1-5H3,(H,34,38)/t29-/m1/s1
InChIKeyCHSHYVYAHJTEJR-GDLZYMKVSA-N
XLogP5.18
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.75
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-tert-butyl-2-[[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
CID 132635100
N-tert-butyl-2-[[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
CID 132640038
2-[benzyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-tert-butylbutanamide
CID 132746440
2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-(2-phenylethyl)amino]-N-ethylbutanamide
CID 132691166
(2R)-N-tert-butyl-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
CID 125057000
(2S)-N-cyclohexyl-2-[[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
CID 100605765
(2R)-N-tert-butyl-2-[[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 125059508
(2R)-2-[[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide
CID 125051123
2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]-N-tert-butylpropanamide
CID 132756967
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 125079540
N-tert-butyl-2-[[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 133263096
2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]-N-ethylbutanamide
CID 132697549

Frequently Asked Questions

What is the IUPAC name of (2R)-N-tert-butyl-2-[[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide?
The IUPAC name of (2R)-N-tert-butyl-2-[[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide (CID 125050149) is (2R)-N-tert-butyl-2-[[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide.
What is the SMILES notation for (2R)-N-tert-butyl-2-[[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide?
The canonical SMILES for (2R)-N-tert-butyl-2-[[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide is CCOc1ccc(N(CC(=O)N(CCc2ccccc2)[C@H](CC)C(=O)NC(C)(C)C)S(=O)(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of (2R)-N-tert-butyl-2-[[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide?
The InChIKey is CHSHYVYAHJTEJR-GDLZYMKVSA-N. The full InChI is InChI=1S/C32H40FN3O5S/c1-6-29(31(38)34-32(3,4)5)35(22-21-24-11-9-8-10-12-24)30(37)23-36(26-15-17-27(18-16-26)41-7-2)42(39,40)28-19-13-25(33)14-20-28/h8-20,29H,6-7,21-23H2,1-5H3,(H,34,38)/t29-/m1/s1.
What are the key properties of (2R)-N-tert-butyl-2-[[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide?
(2R)-N-tert-butyl-2-[[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide has a molecular weight of 597.75 g/mol, XLogP of 5.18, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-tert-butyl-2-[[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide is sourced from PubChem (CID 125050149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).