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

C29H34FN3O4S — CID 125089661

IUPAC(2S)-N-[(2S)-butan-2-yl]-2-[[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
SMILESCC[C@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C29H34FN3O4S/c1-4-22(2)31-29(35)23(3)32(20-19-24-11-7-5-8-12-24)28(34)21-33(26-13-9-6-10-14-26)38(36,37)27-17-15-25(30)16-18-27/h5-18,22-23H,4,19-21H2,1-3H3,(H,31,35)/t22-,23-/m0/s1
InChIKeyLADUPPIIVMVPLN-GOTSBHOMSA-N
MW539.67 g/mol
LogP4.40
Rot. Bonds12

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

(2S)-N-[(2S)-butan-2-yl]-2-[[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide (PubChem CID 125089661) has the molecular formula C29H34FN3O4S and a molecular weight of 539.67 g/mol. Its IUPAC name is (2S)-N-[(2S)-butan-2-yl]-2-[[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-butan-2-yl]-2-[[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
PubChem CID125089661
Molecular FormulaC29H34FN3O4S
Molecular Weight539.67 g/mol
Exact Mass539.23
IUPAC Name(2S)-N-[(2S)-butan-2-yl]-2-[[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
SMILESCC[C@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C29H34FN3O4S/c1-4-22(2)31-29(35)23(3)32(20-19-24-11-7-5-8-12-24)28(34)21-33(26-13-9-6-10-14-26)38(36,37)27-17-15-25(30)16-18-27/h5-18,22-23H,4,19-21H2,1-3H3,(H,31,35)/t22-,23-/m0/s1
InChIKeyLADUPPIIVMVPLN-GOTSBHOMSA-N
XLogP4.40
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.67
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-[(2S)-butan-2-yl]-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 125079540
N-butan-2-yl-2-[[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 132734956
(2R)-2-[benzyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 100519786
(2S)-N-[(2S)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]propanamide
CID 125070080
(2R)-2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide
CID 100721897
2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-butan-2-ylpropanamide
CID 132732551
(2R)-2-[[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide
CID 125051123
N-butan-2-yl-2-[[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 132745029
(2R)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 100569215
(2S)-2-[benzyl-[2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 125069360
2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-(2-phenylethyl)amino]-N-butan-2-ylpropanamide
CID 132738242
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 125074978

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide?
The IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide (CID 125089661) is (2S)-N-[(2S)-butan-2-yl]-2-[[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide.
What is the SMILES notation for (2S)-N-[(2S)-butan-2-yl]-2-[[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide?
The canonical SMILES for (2S)-N-[(2S)-butan-2-yl]-2-[[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide is CC[C@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of (2S)-N-[(2S)-butan-2-yl]-2-[[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide?
The InChIKey is LADUPPIIVMVPLN-GOTSBHOMSA-N. The full InChI is InChI=1S/C29H34FN3O4S/c1-4-22(2)31-29(35)23(3)32(20-19-24-11-7-5-8-12-24)28(34)21-33(26-13-9-6-10-14-26)38(36,37)27-17-15-25(30)16-18-27/h5-18,22-23H,4,19-21H2,1-3H3,(H,31,35)/t22-,23-/m0/s1.
What are the key properties of (2S)-N-[(2S)-butan-2-yl]-2-[[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide?
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide has a molecular weight of 539.67 g/mol, XLogP of 4.40, 12 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-[[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide is sourced from PubChem (CID 125089661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).