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

C31H38FN3O6S — CID 125078412

IUPAC(2R)-N-[(2S)-butan-2-yl]-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
SMILESCCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(OC)cc2)[C@H](C)C(=O)N[C@@H](C)CC)c2ccc(F)cc2)cc1
InChIInChI=1S/C31H38FN3O6S/c1-6-22(3)33-31(37)23(4)34(20-24-8-14-27(40-5)15-9-24)30(36)21-35(26-12-10-25(32)11-13-26)42(38,39)29-18-16-28(17-19-29)41-7-2/h8-19,22-23H,6-7,20-21H2,1-5H3,(H,33,37)/t22-,23+/m0/s1
InChIKeyGFYZRAJRSVXDDB-XZOQPEGZSA-N
MW599.73 g/mol
LogP4.76
Rot. Bonds14

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

(2R)-N-[(2S)-butan-2-yl]-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide (PubChem CID 125078412) has the molecular formula C31H38FN3O6S and a molecular weight of 599.73 g/mol. Its IUPAC name is (2R)-N-[(2S)-butan-2-yl]-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide.

Molecular Properties

Compound Name(2R)-N-[(2S)-butan-2-yl]-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
PubChem CID125078412
Molecular FormulaC31H38FN3O6S
Molecular Weight599.73 g/mol
Exact Mass599.25
IUPAC Name(2R)-N-[(2S)-butan-2-yl]-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
SMILESCCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(OC)cc2)[C@H](C)C(=O)N[C@@H](C)CC)c2ccc(F)cc2)cc1
InChIInChI=1S/C31H38FN3O6S/c1-6-22(3)33-31(37)23(4)34(20-24-8-14-27(40-5)15-9-24)30(36)21-35(26-12-10-25(32)11-13-26)42(38,39)29-18-16-28(17-19-29)41-7-2/h8-19,22-23H,6-7,20-21H2,1-5H3,(H,33,37)/t22-,23+/m0/s1
InChIKeyGFYZRAJRSVXDDB-XZOQPEGZSA-N
XLogP4.76
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.73
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-butan-2-yl-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 132750034
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
CID 125071703
N-butan-2-yl-2-[[2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 132743056
N-butan-2-yl-2-[[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 132743054
(2R)-N-[(2S)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]propanamide
CID 100571087
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 125103824
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 125096352
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 125103825
(2S)-2-[(4-bromophenyl)methyl-[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 125098172
(2S)-2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 100568707
(2S)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 125103678
(2R)-2-[benzyl-[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 100519827

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-butan-2-yl]-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide?
The IUPAC name of (2R)-N-[(2S)-butan-2-yl]-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide (CID 125078412) is (2R)-N-[(2S)-butan-2-yl]-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide.
What is the SMILES notation for (2R)-N-[(2S)-butan-2-yl]-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide?
The canonical SMILES for (2R)-N-[(2S)-butan-2-yl]-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide is CCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(OC)cc2)[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]-[(4-methoxyphenyl)methyl]amino]propanamide?
The InChIKey is GFYZRAJRSVXDDB-XZOQPEGZSA-N. The full InChI is InChI=1S/C31H38FN3O6S/c1-6-22(3)33-31(37)23(4)34(20-24-8-14-27(40-5)15-9-24)30(36)21-35(26-12-10-25(32)11-13-26)42(38,39)29-18-16-28(17-19-29)41-7-2/h8-19,22-23H,6-7,20-21H2,1-5H3,(H,33,37)/t22-,23+/m0/s1.
What are the key properties of (2R)-N-[(2S)-butan-2-yl]-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide?
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide has a molecular weight of 599.73 g/mol, XLogP of 4.76, 14 rotatable bonds, 1 hydrogen bond donors, and 6 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]-[(4-methoxyphenyl)methyl]amino]propanamide is sourced from PubChem (CID 125078412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).