(2R)-N-[(2S)-butan-2-yl]-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-(2-phenylethyl)amino]propanamide

C31H38FN3O5S — CID 125079540

IUPAC(2R)-N-[(2S)-butan-2-yl]-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-(2-phenylethyl)amino]propanamide
SMILESCCOc1ccc(S(=O)(=O)N(CC(=O)N(CCc2ccccc2)[C@H](C)C(=O)N[C@@H](C)CC)c2ccc(F)cc2)cc1
InChIInChI=1S/C31H38FN3O5S/c1-5-23(3)33-31(37)24(4)34(21-20-25-10-8-7-9-11-25)30(36)22-35(27-14-12-26(32)13-15-27)41(38,39)29-18-16-28(17-19-29)40-6-2/h7-19,23-24H,5-6,20-22H2,1-4H3,(H,33,37)/t23-,24+/m0/s1
InChIKeyGOJQJXFMKJVCQM-BJKOFHAPSA-N
MW583.73 g/mol
LogP4.79
Rot. Bonds14

About (2R)-N-[(2S)-butan-2-yl]-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-(2-phenylethyl)amino]propanamide

(2R)-N-[(2S)-butan-2-yl]-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-(2-phenylethyl)amino]propanamide (PubChem CID 125079540) has the molecular formula C31H38FN3O5S and a molecular weight of 583.73 g/mol. Its IUPAC name is (2R)-N-[(2S)-butan-2-yl]-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-(2-phenylethyl)amino]propanamide.

Molecular Properties

Compound Name(2R)-N-[(2S)-butan-2-yl]-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-(2-phenylethyl)amino]propanamide
PubChem CID125079540
Molecular FormulaC31H38FN3O5S
Molecular Weight583.73 g/mol
Exact Mass583.25
IUPAC Name(2R)-N-[(2S)-butan-2-yl]-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-(2-phenylethyl)amino]propanamide
SMILESCCOc1ccc(S(=O)(=O)N(CC(=O)N(CCc2ccccc2)[C@H](C)C(=O)N[C@@H](C)CC)c2ccc(F)cc2)cc1
InChIInChI=1S/C31H38FN3O5S/c1-5-23(3)33-31(37)24(4)34(21-20-25-10-8-7-9-11-25)30(36)22-35(27-14-12-26(32)13-15-27)41(38,39)29-18-16-28(17-19-29)40-6-2/h7-19,23-24H,5-6,20-22H2,1-4H3,(H,33,37)/t23-,24+/m0/s1
InChIKeyGOJQJXFMKJVCQM-BJKOFHAPSA-N
XLogP4.79
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.73
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide
CID 125051123
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 125089661
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 125100996
(2R)-2-[benzyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 125066847
N-butyl-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 132746485
(2S)-2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 100568707
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 100632248
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
CID 125071703
N-cyclohexyl-2-[[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 132637226
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 100629414
(2R)-2-[[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide
CID 125055474
2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-(2-phenylethyl)amino]-N-ethylbutanamide
CID 132691166

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-butan-2-yl]-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-(2-phenylethyl)amino]propanamide?
The IUPAC name of (2R)-N-[(2S)-butan-2-yl]-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-(2-phenylethyl)amino]propanamide (CID 125079540) is (2R)-N-[(2S)-butan-2-yl]-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-(2-phenylethyl)amino]propanamide.
What is the SMILES notation for (2R)-N-[(2S)-butan-2-yl]-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-(2-phenylethyl)amino]propanamide?
The canonical SMILES for (2R)-N-[(2S)-butan-2-yl]-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-(2-phenylethyl)amino]propanamide is CCOc1ccc(S(=O)(=O)N(CC(=O)N(CCc2ccccc2)[C@H](C)C(=O)N[C@@H](C)CC)c2ccc(F)cc2)cc1.
What is the InChIKey of (2R)-N-[(2S)-butan-2-yl]-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-(2-phenylethyl)amino]propanamide?
The InChIKey is GOJQJXFMKJVCQM-BJKOFHAPSA-N. The full InChI is InChI=1S/C31H38FN3O5S/c1-5-23(3)33-31(37)24(4)34(21-20-25-10-8-7-9-11-25)30(36)22-35(27-14-12-26(32)13-15-27)41(38,39)29-18-16-28(17-19-29)40-6-2/h7-19,23-24H,5-6,20-22H2,1-4H3,(H,33,37)/t23-,24+/m0/s1.
What are the key properties of (2R)-N-[(2S)-butan-2-yl]-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-(2-phenylethyl)amino]propanamide?
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-(2-phenylethyl)amino]propanamide has a molecular weight of 583.73 g/mol, XLogP of 4.79, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2S)-butan-2-yl]-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-(2-phenylethyl)amino]propanamide is sourced from PubChem (CID 125079540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).