(2R)-2-[benzyl-[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide

C29H34FN3O5S — CID 100519827

IUPAC(2R)-2-[benzyl-[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide
SMILESCC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C29H34FN3O5S/c1-5-21(2)31-29(35)22(3)32(19-23-9-7-6-8-10-23)28(34)20-33(25-13-11-24(30)12-14-25)39(36,37)27-17-15-26(38-4)16-18-27/h6-18,21-22H,5,19-20H2,1-4H3,(H,31,35)/t21-,22+/m0/s1
InChIKeyNQXODJYFEWGKRW-FCHUYYIVSA-N
MW555.67 g/mol
LogP4.36
Rot. Bonds12

About (2R)-2-[benzyl-[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide

(2R)-2-[benzyl-[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide (PubChem CID 100519827) has the molecular formula C29H34FN3O5S and a molecular weight of 555.67 g/mol. Its IUPAC name is (2R)-2-[benzyl-[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide.

Molecular Properties

Compound Name(2R)-2-[benzyl-[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide
PubChem CID100519827
Molecular FormulaC29H34FN3O5S
Molecular Weight555.67 g/mol
Exact Mass555.22
IUPAC Name(2R)-2-[benzyl-[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide
SMILESCC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C29H34FN3O5S/c1-5-21(2)31-29(35)22(3)32(19-23-9-7-6-8-10-23)28(34)20-33(25-13-11-24(30)12-14-25)39(36,37)27-17-15-26(38-4)16-18-27/h6-18,21-22H,5,19-20H2,1-4H3,(H,31,35)/t21-,22+/m0/s1
InChIKeyNQXODJYFEWGKRW-FCHUYYIVSA-N
XLogP4.36
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.67
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(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-[(2R)-butan-2-yl]butanamide
CID 100647518
(2R)-2-[benzyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 125066847
N-butan-2-yl-2-[[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 132743054
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 125096352
N-butan-2-yl-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 132750034
(2R)-N-[(2S)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]propanamide
CID 100571087
N-butan-2-yl-2-[[2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 132743056
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 125078412
(2R)-N-[(2R)-butan-2-yl]-2-[(4-methoxyphenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 100614807
(2R)-2-[benzyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 100519786
(2S)-2-[(4-bromophenyl)methyl-[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 125098172

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[benzyl-[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide?
The IUPAC name of (2R)-2-[benzyl-[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide (CID 100519827) is (2R)-2-[benzyl-[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide.
What is the SMILES notation for (2R)-2-[benzyl-[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide?
The canonical SMILES for (2R)-2-[benzyl-[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide is CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)cc1.
What is the InChIKey of (2R)-2-[benzyl-[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide?
The InChIKey is NQXODJYFEWGKRW-FCHUYYIVSA-N. The full InChI is InChI=1S/C29H34FN3O5S/c1-5-21(2)31-29(35)22(3)32(19-23-9-7-6-8-10-23)28(34)20-33(25-13-11-24(30)12-14-25)39(36,37)27-17-15-26(38-4)16-18-27/h6-18,21-22H,5,19-20H2,1-4H3,(H,31,35)/t21-,22+/m0/s1.
What are the key properties of (2R)-2-[benzyl-[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide?
(2R)-2-[benzyl-[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide has a molecular weight of 555.67 g/mol, XLogP of 4.36, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[benzyl-[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide is sourced from PubChem (CID 100519827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).