[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropyl]carbamic acid

C35H40F2N8O10 — CID 136962842

About [1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropyl]carbamic acid

[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropyl]carbamic acid (PubChem CID 136962842) has the molecular formula C35H40F2N8O10 and a molecular weight of 770.75 g/mol. Its IUPAC name is [1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropyl]carbamic acid.

Molecular Properties

• Compound Name: [1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropyl]carbamic acid
• PubChem CID: 136962842
• Molecular Formula: C35H40F2N8O10
• Molecular Weight: 770.75 g/mol
• Exact Mass: 770.28
• IUPAC Name: [1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropyl]carbamic acid
• SMILES: CC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc(CN3CCN(C(=O)CCN(C(=O)O)c4ccn([C@@H]5O[C@H](CO)[C@@H](O)C5(F)F)c(=O)n4)CC3)cc2)c(O)cc1O
• InChI: InChI=1S/C35H40F2N8O10/c1-19(2)22-15-23(25(48)16-24(22)47)30-39-40-33(52)45(30)21-5-3-20(4-6-21)17-41-11-13-42(14-12-41)28(49)8-10-43(34(53)54)27-7-9-44(32(51)38-27)31-35(36,37)29(50)26(18-46)55-31/h3-7,9,15-16,19,26,29,31,46-48,50H,8,10-14,17-18H2,1-2H3,(H,40,52)(H,53,54)/t26-,29-,31-/m1/s1
• InChIKey: YRMXSVRSDICSRE-XOPMNVLASA-N
• XLogP: 1.42
• TPSA: 239.81 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	770.75
LogP ≤ 5	1.42
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of [1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropyl]carbamic acid?

The IUPAC name of [1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropyl]carbamic acid (CID 136962842) is [1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropyl]carbamic acid.

What is the SMILES notation for [1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropyl]carbamic acid?

The canonical SMILES for [1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropyl]carbamic acid is CC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc(CN3CCN(C(=O)CCN(C(=O)O)c4ccn([C@@H]5O[C@H](CO)[C@@H](O)C5(F)F)c(=O)n4)CC3)cc2)c(O)cc1O.

What is the InChIKey of [1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropyl]carbamic acid?

The InChIKey is YRMXSVRSDICSRE-XOPMNVLASA-N. The full InChI is InChI=1S/C35H40F2N8O10/c1-19(2)22-15-23(25(48)16-24(22)47)30-39-40-33(52)45(30)21-5-3-20(4-6-21)17-41-11-13-42(14-12-41)28(49)8-10-43(34(53)54)27-7-9-44(32(51)38-27)31-35(36,37)29(50)26(18-46)55-31/h3-7,9,15-16,19,26,29,31,46-48,50H,8,10-14,17-18H2,1-2H3,(H,40,52)(H,53,54)/t26-,29-,31-/m1/s1.

What are the key properties of [1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropyl]carbamic acid?

[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropyl]carbamic acid has a molecular weight of 770.75 g/mol, XLogP of 1.42, 11 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropyl]carbamic acid is sourced from PubChem (CID 136962842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).