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

C34H33FN6O7 — CID 10699492

About 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

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 (PubChem CID 10699492) has the molecular formula C34H33FN6O7 and a molecular weight of 656.67 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 10699492
• Molecular Formula: C34H33FN6O7
• Molecular Weight: 656.67 g/mol
• Exact Mass: 656.24
• IUPAC Name: 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
• SMILES: COc1ccc(-c2nnc(C(O)[C@@H](NC(=O)Cn3c(-c4ccc(F)cc4)ncc(NC(=O)OCc4ccccc4)c3=O)C(C)C)o2)cc1
• InChI: InChI=1S/C34H33FN6O7/c1-20(2)28(29(43)32-40-39-31(48-32)23-11-15-25(46-3)16-12-23)38-27(42)18-41-30(22-9-13-24(35)14-10-22)36-17-26(33(41)44)37-34(45)47-19-21-7-5-4-6-8-21/h4-17,20,28-29,43H,18-19H2,1-3H3,(H,37,45)(H,38,42)/t28-,29?/m0/s1
• InChIKey: SJEPBBAVRLSVCN-XLTVJXRZSA-N
• XLogP: 4.73
• TPSA: 170.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.67
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COc1ccc(-c2nnc(C(O)[C@@H](NC(=O)Cn3c(-c4ccc(F)cc4)ncc(NC(=O)OCc4ccccc4)c3=O)C(C)C)o2)cc1.

What is the InChIKey of 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?

The InChIKey is SJEPBBAVRLSVCN-XLTVJXRZSA-N. The full InChI is InChI=1S/C34H33FN6O7/c1-20(2)28(29(43)32-40-39-31(48-32)23-11-15-25(46-3)16-12-23)38-27(42)18-41-30(22-9-13-24(35)14-10-22)36-17-26(33(41)44)37-34(45)47-19-21-7-5-4-6-8-21/h4-17,20,28-29,43H,18-19H2,1-3H3,(H,37,45)(H,38,42)/t28-,29?/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 656.67 g/mol, XLogP of 4.73, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 10699492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).