(2S)-N-[(2S)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]propanamide

C28H31F2N3O4S — CID 125070080

IUPAC(2S)-N-[(2S)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]propanamide
SMILESCC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C28H31F2N3O4S/c1-4-20(2)31-28(35)21(3)32(18-22-10-12-23(29)13-11-22)27(34)19-33(25-8-6-5-7-9-25)38(36,37)26-16-14-24(30)15-17-26/h5-17,20-21H,4,18-19H2,1-3H3,(H,31,35)/t20-,21-/m0/s1
InChIKeyCCQOKYXYRYEJOQ-SFTDATJTSA-N
MW543.64 g/mol
LogP4.49
Rot. Bonds11

About (2S)-N-[(2S)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]propanamide

(2S)-N-[(2S)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]propanamide (PubChem CID 125070080) has the molecular formula C28H31F2N3O4S and a molecular weight of 543.64 g/mol. Its IUPAC name is (2S)-N-[(2S)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]propanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]propanamide
PubChem CID125070080
Molecular FormulaC28H31F2N3O4S
Molecular Weight543.64 g/mol
Exact Mass543.20
IUPAC Name(2S)-N-[(2S)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]propanamide
SMILESCC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C28H31F2N3O4S/c1-4-20(2)31-28(35)21(3)32(18-22-10-12-23(29)13-11-22)27(34)19-33(25-8-6-5-7-9-25)38(36,37)26-16-14-24(30)15-17-26/h5-17,20-21H,4,18-19H2,1-3H3,(H,31,35)/t20-,21-/m0/s1
InChIKeyCCQOKYXYRYEJOQ-SFTDATJTSA-N
XLogP4.49
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.64
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-butan-2-ylpropanamide
CID 132732551
(2R)-2-[benzyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 100519786
(2R)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 100569215
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
CID 125105946
(2S)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 125103678
(2S)-2-[benzyl-[2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 125069360
(2S)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]amino]propanamide
CID 125100017
(2S)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]amino]propanamide
CID 125075593
(2R)-2-[benzyl-[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 100519827
(2S)-2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 100568707
N-butan-2-yl-2-[[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 132735997
(2R)-2-[benzyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 125066847

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]propanamide?
The IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]propanamide (CID 125070080) is (2S)-N-[(2S)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]propanamide.
What is the SMILES notation for (2S)-N-[(2S)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]propanamide?
The canonical SMILES for (2S)-N-[(2S)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]propanamide is CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of (2S)-N-[(2S)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]propanamide?
The InChIKey is CCQOKYXYRYEJOQ-SFTDATJTSA-N. The full InChI is InChI=1S/C28H31F2N3O4S/c1-4-20(2)31-28(35)21(3)32(18-22-10-12-23(29)13-11-22)27(34)19-33(25-8-6-5-7-9-25)38(36,37)26-16-14-24(30)15-17-26/h5-17,20-21H,4,18-19H2,1-3H3,(H,31,35)/t20-,21-/m0/s1.
What are the key properties of (2S)-N-[(2S)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]propanamide?
(2S)-N-[(2S)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]propanamide has a molecular weight of 543.64 g/mol, XLogP of 4.49, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]propanamide is sourced from PubChem (CID 125070080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).