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

C31H35FN6O6 — CID 10579562

IUPACbenzyl 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
SMILESCCCCc1nnc(C(O)[C@@H](NC(=O)Cn2c(-c3ccc(F)cc3)ncc(NC(=O)OCc3ccccc3)c2=O)C(C)C)o1
InChIInChI=1S/C31H35FN6O6/c1-4-5-11-25-36-37-29(44-25)27(40)26(19(2)3)35-24(39)17-38-28(21-12-14-22(32)15-13-21)33-16-23(30(38)41)34-31(42)43-18-20-9-7-6-8-10-20/h6-10,12-16,19,26-27,40H,4-5,11,17-18H2,1-3H3,(H,34,42)(H,35,39)/t26-,27?/m0/s1
InChIKeyZXJGUUDZROSIII-QBHOUYDASA-N
MW606.66 g/mol
LogP4.40
Rot. Bonds13

About 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

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 (PubChem CID 10579562) has the molecular formula C31H35FN6O6 and a molecular weight of 606.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl 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
PubChem CID10579562
Molecular FormulaC31H35FN6O6
Molecular Weight606.66 g/mol
Exact Mass606.26
IUPAC Namebenzyl 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
SMILESCCCCc1nnc(C(O)[C@@H](NC(=O)Cn2c(-c3ccc(F)cc3)ncc(NC(=O)OCc3ccccc3)c2=O)C(C)C)o1
InChIInChI=1S/C31H35FN6O6/c1-4-5-11-25-36-37-29(44-25)27(40)26(19(2)3)35-24(39)17-38-28(21-12-14-22(32)15-13-21)33-16-23(30(38)41)34-31(42)43-18-20-9-7-6-8-10-20/h6-10,12-16,19,26-27,40H,4-5,11,17-18H2,1-3H3,(H,34,42)(H,35,39)/t26-,27?/m0/s1
InChIKeyZXJGUUDZROSIII-QBHOUYDASA-N
XLogP4.40
TPSA161.47 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.66
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

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-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-[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-[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-[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-[[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
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
benzyl N-[2-(4-nitrophenyl)-6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]pyrimidin-5-yl]carbamate
CID 10415744
2-[2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]-N-[(2S)-1-hydroxy-3-methyl-1-[5-(2-phenylpropan-2-yl)-1,3,4-oxadiazol-2-yl]butan-2-yl]acetamide
CID 10815803
(2S)-N-[1-[2-(1,3-diphenylpropan-2-ylamino)-2-oxoethyl]-2-(4-fluorophenyl)-6-oxopyrimidin-5-yl]-2-(methylamino)propanamide
CID 25109803
benzyl N-[1-[2-[[2-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-1-hydroxy-3-methylbutan-2-yl]amino]-2-oxoethyl]-6-oxo-2-phenylpyrimidin-5-yl]carbamate
CID 70000642
2-[5-(carbamoylamino)-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide
CID 19787919

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCc1nnc(C(O)[C@@H](NC(=O)Cn2c(-c3ccc(F)cc3)ncc(NC(=O)OCc3ccccc3)c2=O)C(C)C)o1.
What is the InChIKey of 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?
The InChIKey is ZXJGUUDZROSIII-QBHOUYDASA-N. The full InChI is InChI=1S/C31H35FN6O6/c1-4-5-11-25-36-37-29(44-25)27(40)26(19(2)3)35-24(39)17-38-28(21-12-14-22(32)15-13-21)33-16-23(30(38)41)34-31(42)43-18-20-9-7-6-8-10-20/h6-10,12-16,19,26-27,40H,4-5,11,17-18H2,1-3H3,(H,34,42)(H,35,39)/t26-,27?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 606.66 g/mol, XLogP of 4.40, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10579562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).