4-[4-[4-[[(2S)-1-[[1-[(2R,4R,5S)-3,3-difluoro-4-(hydroxyamino)-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]phenoxy]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide

C41H45F2N9O10 — CID 137132965

About 4-[4-[4-[[(2S)-1-[[1-[(2R,4R,5S)-3,3-difluoro-4-(hydroxyamino)-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]phenoxy]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide

4-[4-[4-[[(2S)-1-[[1-[(2R,4R,5S)-3,3-difluoro-4-(hydroxyamino)-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]phenoxy]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide (PubChem CID 137132965) has the molecular formula C41H45F2N9O10 and a molecular weight of 861.86 g/mol. Its IUPAC name is 4-[4-[4-[[(2S)-1-[[1-[(2R,4R,5S)-3,3-difluoro-4-(hydroxyamino)-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]phenoxy]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide.

Molecular Properties

• Compound Name: 4-[4-[4-[[(2S)-1-[[1-[(2R,4R,5S)-3,3-difluoro-4-(hydroxyamino)-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]phenoxy]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide
• PubChem CID: 137132965
• Molecular Formula: C41H45F2N9O10
• Molecular Weight: 861.86 g/mol
• Exact Mass: 861.33
• IUPAC Name: 4-[4-[4-[[(2S)-1-[[1-[(2R,4R,5S)-3,3-difluoro-4-(hydroxyamino)-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]phenoxy]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide
• SMILES: CCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(Oc2ccc(C(=O)N[C@H](C(=O)Nc3ccn([C@@H]4O[C@H](CO)[C@@H](NO)C4(F)F)c(=O)n3)C(C)C)cc2)cc1
• InChI: InChI=1S/C41H45F2N9O10/c1-6-44-38(58)35-49-48-34(27-17-26(20(2)3)28(54)18-29(27)55)52(35)23-9-13-25(14-10-23)61-24-11-7-22(8-12-24)36(56)47-32(21(4)5)37(57)45-31-15-16-51(40(59)46-31)39-41(42,43)33(50-60)30(19-53)62-39/h7-18,20-21,30,32-33,39,50,53-55,60H,6,19H2,1-5H3,(H,44,58)(H,47,56)(H,45,46,57,59)/t30-,32+,33-,39-/m1/s1
• InChIKey: ZPSIMUPIOILUSS-SGDUNQGQSA-N
• XLogP: 3.83
• TPSA: 264.31 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	861.86
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[[(2S)-1-[[1-[(2R,4R,5S)-3,3-difluoro-4-(hydroxyamino)-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]phenoxy]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide?

The IUPAC name of 4-[4-[4-[[(2S)-1-[[1-[(2R,4R,5S)-3,3-difluoro-4-(hydroxyamino)-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]phenoxy]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide (CID 137132965) is 4-[4-[4-[[(2S)-1-[[1-[(2R,4R,5S)-3,3-difluoro-4-(hydroxyamino)-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]phenoxy]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide.

What is the SMILES notation for 4-[4-[4-[[(2S)-1-[[1-[(2R,4R,5S)-3,3-difluoro-4-(hydroxyamino)-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]phenoxy]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide?

The canonical SMILES for 4-[4-[4-[[(2S)-1-[[1-[(2R,4R,5S)-3,3-difluoro-4-(hydroxyamino)-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]phenoxy]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide is CCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(Oc2ccc(C(=O)N[C@H](C(=O)Nc3ccn([C@@H]4O[C@H](CO)[C@@H](NO)C4(F)F)c(=O)n3)C(C)C)cc2)cc1.

What is the InChIKey of 4-[4-[4-[[(2S)-1-[[1-[(2R,4R,5S)-3,3-difluoro-4-(hydroxyamino)-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]phenoxy]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide?

The InChIKey is ZPSIMUPIOILUSS-SGDUNQGQSA-N. The full InChI is InChI=1S/C41H45F2N9O10/c1-6-44-38(58)35-49-48-34(27-17-26(20(2)3)28(54)18-29(27)55)52(35)23-9-13-25(14-10-23)61-24-11-7-22(8-12-24)36(56)47-32(21(4)5)37(57)45-31-15-16-51(40(59)46-31)39-41(42,43)33(50-60)30(19-53)62-39/h7-18,20-21,30,32-33,39,50,53-55,60H,6,19H2,1-5H3,(H,44,58)(H,47,56)(H,45,46,57,59)/t30-,32+,33-,39-/m1/s1.

What are the key properties of 4-[4-[4-[[(2S)-1-[[1-[(2R,4R,5S)-3,3-difluoro-4-(hydroxyamino)-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]phenoxy]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide?

4-[4-[4-[[(2S)-1-[[1-[(2R,4R,5S)-3,3-difluoro-4-(hydroxyamino)-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]phenoxy]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide has a molecular weight of 861.86 g/mol, XLogP of 3.83, 15 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[[(2S)-1-[[1-[(2R,4R,5S)-3,3-difluoro-4-(hydroxyamino)-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]phenoxy]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 137132965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).