methyl 2-[2-[[2-[2-(3-fluorophenyl)-6-oxo-5-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetyl]amino]-1-hydroxy-3-phenylpropyl]-1,3-benzoxazole-5-carboxylate

C38H32FN5O8 — CID 10628537

IUPACmethyl 2-[2-[[2-[2-(3-fluorophenyl)-6-oxo-5-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetyl]amino]-1-hydroxy-3-phenylpropyl]-1,3-benzoxazole-5-carboxylate
SMILESCOC(=O)c1ccc2oc(C(O)C(Cc3ccccc3)NC(=O)Cn3c(-c4cccc(F)c4)ncc(NC(=O)OCc4ccccc4)c3=O)nc2c1
InChIInChI=1S/C38H32FN5O8/c1-50-37(48)26-15-16-31-28(19-26)42-35(52-31)33(46)29(17-23-9-4-2-5-10-23)41-32(45)21-44-34(25-13-8-14-27(39)18-25)40-20-30(36(44)47)43-38(49)51-22-24-11-6-3-7-12-24/h2-16,18-20,29,33,46H,17,21-22H2,1H3,(H,41,45)(H,43,49)
InChIKeyZQLLHOASKOFGSM-UHFFFAOYSA-N
MW705.70 g/mol
LogP5.19
Rot. Bonds12

About methyl 2-[2-[[2-[2-(3-fluorophenyl)-6-oxo-5-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetyl]amino]-1-hydroxy-3-phenylpropyl]-1,3-benzoxazole-5-carboxylate

methyl 2-[2-[[2-[2-(3-fluorophenyl)-6-oxo-5-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetyl]amino]-1-hydroxy-3-phenylpropyl]-1,3-benzoxazole-5-carboxylate (PubChem CID 10628537) has the molecular formula C38H32FN5O8 and a molecular weight of 705.70 g/mol. Its IUPAC name is methyl 2-[2-[[2-[2-(3-fluorophenyl)-6-oxo-5-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetyl]amino]-1-hydroxy-3-phenylpropyl]-1,3-benzoxazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-[[2-[2-(3-fluorophenyl)-6-oxo-5-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetyl]amino]-1-hydroxy-3-phenylpropyl]-1,3-benzoxazole-5-carboxylate
PubChem CID10628537
Molecular FormulaC38H32FN5O8
Molecular Weight705.70 g/mol
Exact Mass705.22
IUPAC Namemethyl 2-[2-[[2-[2-(3-fluorophenyl)-6-oxo-5-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetyl]amino]-1-hydroxy-3-phenylpropyl]-1,3-benzoxazole-5-carboxylate
SMILESCOC(=O)c1ccc2oc(C(O)C(Cc3ccccc3)NC(=O)Cn3c(-c4cccc(F)c4)ncc(NC(=O)OCc4ccccc4)c3=O)nc2c1
InChIInChI=1S/C38H32FN5O8/c1-50-37(48)26-15-16-31-28(19-26)42-35(52-31)33(46)29(17-23-9-4-2-5-10-23)41-32(45)21-44-34(25-13-8-14-27(39)18-25)40-20-30(36(44)47)43-38(49)51-22-24-11-6-3-7-12-24/h2-16,18-20,29,33,46H,17,21-22H2,1H3,(H,41,45)(H,43,49)
InChIKeyZQLLHOASKOFGSM-UHFFFAOYSA-N
XLogP5.19
TPSA174.88 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500705.70
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Related Compounds

benzyl N-[1-[2-[[1-(5-fluoro-1,3-benzoxazol-2-yl)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2-(4-fluorophenyl)-6-oxopyrimidin-5-yl]carbamate
CID 10580270
methyl 2-[2-[[2-[2-(3-aminophenyl)-6-oxo-5-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetyl]amino]-3-phenylpropanoyl]-1,3-benzoxazole-5-carboxylate
CID 10723395
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-[[4-(diethylamino)-4-oxobutyl]amino]-4,4-difluoro-3-hydroxy-5-oxo-1-phenylpentan-2-yl]amino]-2-oxoethyl]-2-(3-methylphenyl)-6-oxopyrimidin-5-yl]carbamate
CID 139926198
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-[2-(4-fluorophenyl)-1-[2-[[(2S)-1-hydroxy-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-methylbutan-2-yl]amino]-2-oxoethyl]-6-oxopyrimidin-5-yl]carbamate
CID 10699492
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
benzyl N-[2-(4-fluorophenyl)-1-[2-[[(2S)-1-hydroxy-3-methyl-1-[5-(1-methylcyclopropyl)-1,3,4-oxadiazol-2-yl]butan-2-yl]amino]-2-oxoethyl]-6-oxopyrimidin-5-yl]carbamate
CID 10841344
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
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
benzyl N-[1-[2-[[(2S)-1-(5-butyl-1,3,4-oxadiazol-2-yl)-1-hydroxy-3-methylbutan-2-yl]amino]-2-oxoethyl]-2-(4-fluorophenyl)-6-oxopyrimidin-5-yl]carbamate
CID 10579562
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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[[2-[2-(3-fluorophenyl)-6-oxo-5-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetyl]amino]-1-hydroxy-3-phenylpropyl]-1,3-benzoxazole-5-carboxylate?
The IUPAC name of methyl 2-[2-[[2-[2-(3-fluorophenyl)-6-oxo-5-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetyl]amino]-1-hydroxy-3-phenylpropyl]-1,3-benzoxazole-5-carboxylate (CID 10628537) is methyl 2-[2-[[2-[2-(3-fluorophenyl)-6-oxo-5-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetyl]amino]-1-hydroxy-3-phenylpropyl]-1,3-benzoxazole-5-carboxylate.
What is the SMILES notation for methyl 2-[2-[[2-[2-(3-fluorophenyl)-6-oxo-5-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetyl]amino]-1-hydroxy-3-phenylpropyl]-1,3-benzoxazole-5-carboxylate?
The canonical SMILES for methyl 2-[2-[[2-[2-(3-fluorophenyl)-6-oxo-5-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetyl]amino]-1-hydroxy-3-phenylpropyl]-1,3-benzoxazole-5-carboxylate is COC(=O)c1ccc2oc(C(O)C(Cc3ccccc3)NC(=O)Cn3c(-c4cccc(F)c4)ncc(NC(=O)OCc4ccccc4)c3=O)nc2c1.
What is the InChIKey of methyl 2-[2-[[2-[2-(3-fluorophenyl)-6-oxo-5-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetyl]amino]-1-hydroxy-3-phenylpropyl]-1,3-benzoxazole-5-carboxylate?
The InChIKey is ZQLLHOASKOFGSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H32FN5O8/c1-50-37(48)26-15-16-31-28(19-26)42-35(52-31)33(46)29(17-23-9-4-2-5-10-23)41-32(45)21-44-34(25-13-8-14-27(39)18-25)40-20-30(36(44)47)43-38(49)51-22-24-11-6-3-7-12-24/h2-16,18-20,29,33,46H,17,21-22H2,1H3,(H,41,45)(H,43,49).
What are the key properties of methyl 2-[2-[[2-[2-(3-fluorophenyl)-6-oxo-5-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetyl]amino]-1-hydroxy-3-phenylpropyl]-1,3-benzoxazole-5-carboxylate?
methyl 2-[2-[[2-[2-(3-fluorophenyl)-6-oxo-5-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetyl]amino]-1-hydroxy-3-phenylpropyl]-1,3-benzoxazole-5-carboxylate has a molecular weight of 705.70 g/mol, XLogP of 5.19, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[[2-[2-(3-fluorophenyl)-6-oxo-5-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetyl]amino]-1-hydroxy-3-phenylpropyl]-1,3-benzoxazole-5-carboxylate is sourced from PubChem (CID 10628537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).