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

C34H35F3N6O8 — CID 10604851

IUPACtert-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
SMILESCc1ncc(NC(=O)OCc2ccccc2)c(=O)n1CC(=O)N[C@@H](CC(=O)OC(C)(C)C)C(=O)COc1cc(C(F)(F)F)nn1-c1ccccc1
InChIInChI=1S/C34H35F3N6O8/c1-21-38-17-25(40-32(48)50-19-22-11-7-5-8-12-22)31(47)42(21)18-28(45)39-24(15-30(46)51-33(2,3)4)26(44)20-49-29-16-27(34(35,36)37)41-43(29)23-13-9-6-10-14-23/h5-14,16-17,24H,15,18-20H2,1-4H3,(H,39,45)(H,40,48)/t24-/m0/s1
InChIKeyKFKYMIYJDVJPAG-DEOSSOPVSA-N
MW712.68 g/mol
LogP4.37
Rot. Bonds13

About 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

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 (PubChem CID 10604851) has the molecular formula C34H35F3N6O8 and a molecular weight of 712.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID10604851
Molecular FormulaC34H35F3N6O8
Molecular Weight712.68 g/mol
Exact Mass712.25
IUPAC Nametert-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
SMILESCc1ncc(NC(=O)OCc2ccccc2)c(=O)n1CC(=O)N[C@@H](CC(=O)OC(C)(C)C)C(=O)COc1cc(C(F)(F)F)nn1-c1ccccc1
InChIInChI=1S/C34H35F3N6O8/c1-21-38-17-25(40-32(48)50-19-22-11-7-5-8-12-22)31(47)42(21)18-28(45)39-24(15-30(46)51-33(2,3)4)26(44)20-49-29-16-27(34(35,36)37)41-43(29)23-13-9-6-10-14-23/h5-14,16-17,24H,15,18-20H2,1-4H3,(H,39,45)(H,40,48)/t24-/m0/s1
InChIKeyKFKYMIYJDVJPAG-DEOSSOPVSA-N
XLogP4.37
TPSA172.74 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.68
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Related Compounds

(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
tert-butyl (3S)-3-[[(3R,6S,8aS)-5-oxo-6-(phenylmethoxycarbonylamino)-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carbonyl]amino]-4-oxo-5-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxypentanoate
CID 10628842
(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
(3S)-3-[[(2S)-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]piperidine-2-carbonyl]amino]-4-oxo-5-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxypentanoic acid
CID 10439727
tert-butyl 5-acetyloxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoate
CID 67577178
benzyl N-[1-[2-[[5-(benzylamino)-4,4-difluoro-3,5-dioxo-1-phenylpentan-2-yl]amino]-2-oxoethyl]-6-oxo-2-phenylpyrimidin-5-yl]carbamate
CID 10652253
tert-butyl 5-acetyloxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoate;naphthalene
CID 67577177
benzyl N-[1-[2-[[4,4-difluoro-3-hydroxy-5-(methylamino)-5-oxo-1-phenylpentan-2-yl]amino]-2-oxoethyl]-2-(3-fluorophenyl)-6-oxopyrimidin-5-yl]carbamate
CID 134877454
benzyl N-[1-[2-[[5-[[2-(diethylamino)-2-oxoethyl]amino]-4,4-difluoro-3,5-dioxo-1-phenylpentan-2-yl]amino]-2-oxoethyl]-2-(4-methoxyphenyl)-6-oxopyrimidin-5-yl]carbamate
CID 139926202
benzyl N-[2-oxo-1-[2-oxo-2-(1,1,1-trifluoropropan-2-ylamino)ethyl]-6-phenyl-3-pyridinyl]carbamate
CID 139631472
benzyl N-[2-(4-fluorophenyl)-1-[2-[[(3S)-3-hydroxy-2,2-dimethyl-3-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]propyl]amino]-2-oxoethyl]-6-oxopyrimidin-5-yl]carbamate
CID 57307076
[(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ncc(NC(=O)OCc2ccccc2)c(=O)n1CC(=O)N[C@@H](CC(=O)OC(C)(C)C)C(=O)COc1cc(C(F)(F)F)nn1-c1ccccc1.
What is the InChIKey of 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?
The InChIKey is KFKYMIYJDVJPAG-DEOSSOPVSA-N. The full InChI is InChI=1S/C34H35F3N6O8/c1-21-38-17-25(40-32(48)50-19-22-11-7-5-8-12-22)31(47)42(21)18-28(45)39-24(15-30(46)51-33(2,3)4)26(44)20-49-29-16-27(34(35,36)37)41-43(29)23-13-9-6-10-14-23/h5-14,16-17,24H,15,18-20H2,1-4H3,(H,39,45)(H,40,48)/t24-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 712.68 g/mol, XLogP of 4.37, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10604851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).