(3S)-3-[[2-[2-(4-fluorophenyl)-6-oxo-5-(propan-2-yloxycarbonylamino)pyrimidin-1-yl]acetyl]amino]-4-oxo-5-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxypentanoic acid

C31H28F4N6O8 — CID 58753428

IUPAC(3S)-3-[[2-[2-(4-fluorophenyl)-6-oxo-5-(propan-2-yloxycarbonylamino)pyrimidin-1-yl]acetyl]amino]-4-oxo-5-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxypentanoic acid
SMILESCC(C)OC(=O)Nc1cnc(-c2ccc(F)cc2)n(CC(=O)N[C@@H](CC(=O)O)C(=O)COc2cc(C(F)(F)F)nn2-c2ccccc2)c1=O
InChIInChI=1S/C31H28F4N6O8/c1-17(2)49-30(47)38-22-14-36-28(18-8-10-19(32)11-9-18)40(29(22)46)15-25(43)37-21(12-27(44)45)23(42)16-48-26-13-24(31(33,34)35)39-41(26)20-6-4-3-5-7-20/h3-11,13-14,17,21H,12,15-16H2,1-2H3,(H,37,43)(H,38,47)(H,44,45)/t21-/m0/s1
InChIKeyMAUQDIZTVGCSHJ-NRFANRHFSA-N
MW688.59 g/mol
LogP3.82
Rot. Bonds13

About (3S)-3-[[2-[2-(4-fluorophenyl)-6-oxo-5-(propan-2-yloxycarbonylamino)pyrimidin-1-yl]acetyl]amino]-4-oxo-5-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxypentanoic acid

(3S)-3-[[2-[2-(4-fluorophenyl)-6-oxo-5-(propan-2-yloxycarbonylamino)pyrimidin-1-yl]acetyl]amino]-4-oxo-5-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxypentanoic acid (PubChem CID 58753428) has the molecular formula C31H28F4N6O8 and a molecular weight of 688.59 g/mol. Its IUPAC name is (3S)-3-[[2-[2-(4-fluorophenyl)-6-oxo-5-(propan-2-yloxycarbonylamino)pyrimidin-1-yl]acetyl]amino]-4-oxo-5-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxypentanoic acid.

Molecular Properties

Compound Name(3S)-3-[[2-[2-(4-fluorophenyl)-6-oxo-5-(propan-2-yloxycarbonylamino)pyrimidin-1-yl]acetyl]amino]-4-oxo-5-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxypentanoic acid
PubChem CID58753428
Molecular FormulaC31H28F4N6O8
Molecular Weight688.59 g/mol
Exact Mass688.19
IUPAC Name(3S)-3-[[2-[2-(4-fluorophenyl)-6-oxo-5-(propan-2-yloxycarbonylamino)pyrimidin-1-yl]acetyl]amino]-4-oxo-5-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxypentanoic acid
SMILESCC(C)OC(=O)Nc1cnc(-c2ccc(F)cc2)n(CC(=O)N[C@@H](CC(=O)O)C(=O)COc2cc(C(F)(F)F)nn2-c2ccccc2)c1=O
InChIInChI=1S/C31H28F4N6O8/c1-17(2)49-30(47)38-22-14-36-28(18-8-10-19(32)11-9-18)40(29(22)46)15-25(43)37-21(12-27(44)45)23(42)16-48-26-13-24(31(33,34)35)39-41(26)20-6-4-3-5-7-20/h3-11,13-14,17,21H,12,15-16H2,1-2H3,(H,37,43)(H,38,47)(H,44,45)/t21-/m0/s1
InChIKeyMAUQDIZTVGCSHJ-NRFANRHFSA-N
XLogP3.82
TPSA183.74 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.59
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze (3S)-3-[[2-[2-(4-fluorophenyl)-6-oxo-5-(propan-2-yloxycarbonylamino)pyrimidin-1-yl]acetyl]amino]-4-oxo-5-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxypentanoic acid with MolForge

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Related Compounds

tert-butyl (3S)-3-[[2-[2-methyl-6-oxo-5-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetyl]amino]-4-oxo-5-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxypentanoate
CID 10604851
[(2S)-3-methyl-1-oxo-1-[[(2S)-3-oxo-4-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxybutan-2-yl]amino]butan-2-yl] N-phenylcarbamate
CID 162577838
2-[5-(carbamoylamino)-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide
CID 19787919
[1-[2-[[(2R)-1-carboxypropan-2-yl]amino]-2-oxoethyl]-2-(4-fluorophenyl)-6-oxopyrimidin-5-yl]azanide;yttrium
CID 59601424
(2S)-N-[1-[2-(1,3-diphenylpropan-2-ylamino)-2-oxoethyl]-2-(4-fluorophenyl)-6-oxopyrimidin-5-yl]-2-(methylamino)propanamide
CID 25109803
pyridin-4-ylmethyl N-[2-(4-fluorophenyl)-6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]pyrimidin-5-yl]carbamate
CID 10347501
2-[[2-(5-acetamido-6-oxo-2-phenylpyrimidin-1-yl)acetyl]amino]-3-methylbutanoic acid
CID 23139554
(3R)-3-[[2-[5-amino-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]acetyl]amino]butanoic acid
CID 59601425
(3S)-3-[[(2S)-2-[[(2S)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]butanoyl]amino]propanoyl]amino]-4-oxo-5-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxypentanoic acid
CID 10009718
S-methyl N-[2-(4-fluorophenyl)-6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]pyrimidin-5-yl]carbamothioate
CID 10435585
benzyl N-[2-(4-fluorophenyl)-1-[2-[[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]amino]-2-oxoethyl]-6-oxopyrimidin-5-yl]carbamate
CID 10818037
benzyl N-[1-[2-[[(2S)-1-(5-benzyl-1,3,4-oxadiazol-2-yl)-1-hydroxy-3-methylbutan-2-yl]amino]-2-oxoethyl]-2-(4-fluorophenyl)-6-oxopyrimidin-5-yl]carbamate
CID 10746693

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[2-[2-(4-fluorophenyl)-6-oxo-5-(propan-2-yloxycarbonylamino)pyrimidin-1-yl]acetyl]amino]-4-oxo-5-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxypentanoic acid?
The IUPAC name of (3S)-3-[[2-[2-(4-fluorophenyl)-6-oxo-5-(propan-2-yloxycarbonylamino)pyrimidin-1-yl]acetyl]amino]-4-oxo-5-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxypentanoic acid (CID 58753428) is (3S)-3-[[2-[2-(4-fluorophenyl)-6-oxo-5-(propan-2-yloxycarbonylamino)pyrimidin-1-yl]acetyl]amino]-4-oxo-5-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxypentanoic acid.
What is the SMILES notation for (3S)-3-[[2-[2-(4-fluorophenyl)-6-oxo-5-(propan-2-yloxycarbonylamino)pyrimidin-1-yl]acetyl]amino]-4-oxo-5-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxypentanoic acid?
The canonical SMILES for (3S)-3-[[2-[2-(4-fluorophenyl)-6-oxo-5-(propan-2-yloxycarbonylamino)pyrimidin-1-yl]acetyl]amino]-4-oxo-5-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxypentanoic acid is CC(C)OC(=O)Nc1cnc(-c2ccc(F)cc2)n(CC(=O)N[C@@H](CC(=O)O)C(=O)COc2cc(C(F)(F)F)nn2-c2ccccc2)c1=O.
What is the InChIKey of (3S)-3-[[2-[2-(4-fluorophenyl)-6-oxo-5-(propan-2-yloxycarbonylamino)pyrimidin-1-yl]acetyl]amino]-4-oxo-5-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxypentanoic acid?
The InChIKey is MAUQDIZTVGCSHJ-NRFANRHFSA-N. The full InChI is InChI=1S/C31H28F4N6O8/c1-17(2)49-30(47)38-22-14-36-28(18-8-10-19(32)11-9-18)40(29(22)46)15-25(43)37-21(12-27(44)45)23(42)16-48-26-13-24(31(33,34)35)39-41(26)20-6-4-3-5-7-20/h3-11,13-14,17,21H,12,15-16H2,1-2H3,(H,37,43)(H,38,47)(H,44,45)/t21-/m0/s1.
What are the key properties of (3S)-3-[[2-[2-(4-fluorophenyl)-6-oxo-5-(propan-2-yloxycarbonylamino)pyrimidin-1-yl]acetyl]amino]-4-oxo-5-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxypentanoic acid?
(3S)-3-[[2-[2-(4-fluorophenyl)-6-oxo-5-(propan-2-yloxycarbonylamino)pyrimidin-1-yl]acetyl]amino]-4-oxo-5-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxypentanoic acid has a molecular weight of 688.59 g/mol, XLogP of 3.82, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[2-[2-(4-fluorophenyl)-6-oxo-5-(propan-2-yloxycarbonylamino)pyrimidin-1-yl]acetyl]amino]-4-oxo-5-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxypentanoic acid is sourced from PubChem (CID 58753428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).