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

C34H33FN6O6 — CID 10746693

About 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

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 (PubChem CID 10746693) has the molecular formula C34H33FN6O6 and a molecular weight of 640.67 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 10746693
• Molecular Formula: C34H33FN6O6
• Molecular Weight: 640.67 g/mol
• Exact Mass: 640.24
• IUPAC Name: 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
• SMILES: CC(C)[C@H](NC(=O)Cn1c(-c2ccc(F)cc2)ncc(NC(=O)OCc2ccccc2)c1=O)C(O)c1nnc(Cc2ccccc2)o1
• InChI: InChI=1S/C34H33FN6O6/c1-21(2)29(30(43)32-40-39-28(47-32)17-22-9-5-3-6-10-22)38-27(42)19-41-31(24-13-15-25(35)16-14-24)36-18-26(33(41)44)37-34(45)46-20-23-11-7-4-8-12-23/h3-16,18,21,29-30,43H,17,19-20H2,1-2H3,(H,37,45)(H,38,42)/t29-,30?/m0/s1
• InChIKey: IGUFANHNNMLHKV-UFXYQILXSA-N
• XLogP: 4.65
• TPSA: 161.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	640.67
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(C)[C@H](NC(=O)Cn1c(-c2ccc(F)cc2)ncc(NC(=O)OCc2ccccc2)c1=O)C(O)c1nnc(Cc2ccccc2)o1.

What is the InChIKey of 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?

The InChIKey is IGUFANHNNMLHKV-UFXYQILXSA-N. The full InChI is InChI=1S/C34H33FN6O6/c1-21(2)29(30(43)32-40-39-28(47-32)17-22-9-5-3-6-10-22)38-27(42)19-41-31(24-13-15-25(35)16-14-24)36-18-26(33(41)44)37-34(45)46-20-23-11-7-4-8-12-23/h3-16,18,21,29-30,43H,17,19-20H2,1-2H3,(H,37,45)(H,38,42)/t29-,30?/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 640.67 g/mol, XLogP of 4.65, 12 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-benzyl-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 10746693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).