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

C31H33FN6O6 — CID 10841344

About 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

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 (PubChem CID 10841344) has the molecular formula C31H33FN6O6 and a molecular weight of 604.64 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 10841344
• Molecular Formula: C31H33FN6O6
• Molecular Weight: 604.64 g/mol
• Exact Mass: 604.24
• IUPAC Name: 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
• SMILES: CC(C)[C@H](NC(=O)Cn1c(-c2ccc(F)cc2)ncc(NC(=O)OCc2ccccc2)c1=O)C(O)c1nnc(C2(C)CC2)o1
• InChI: InChI=1S/C31H33FN6O6/c1-18(2)24(25(40)27-36-37-29(44-27)31(3)13-14-31)35-23(39)16-38-26(20-9-11-21(32)12-10-20)33-15-22(28(38)41)34-30(42)43-17-19-7-5-4-6-8-19/h4-12,15,18,24-25,40H,13-14,16-17H2,1-3H3,(H,34,42)(H,35,39)/t24-,25?/m0/s1
• InChIKey: IAKXXHUUKLDQDZ-SKCDSABHSA-N
• XLogP: 4.11
• TPSA: 161.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.64
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(C)[C@H](NC(=O)Cn1c(-c2ccc(F)cc2)ncc(NC(=O)OCc2ccccc2)c1=O)C(O)c1nnc(C2(C)CC2)o1.

What is the InChIKey of 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?

The InChIKey is IAKXXHUUKLDQDZ-SKCDSABHSA-N. The full InChI is InChI=1S/C31H33FN6O6/c1-18(2)24(25(40)27-36-37-29(44-27)31(3)13-14-31)35-23(39)16-38-26(20-9-11-21(32)12-10-20)33-15-22(28(38)41)34-30(42)43-17-19-7-5-4-6-8-19/h4-12,15,18,24-25,40H,13-14,16-17H2,1-3H3,(H,34,42)(H,35,39)/t24-,25?/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 604.64 g/mol, XLogP of 4.11, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 10841344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).