bis[2-benzyl-4,4-dimethyl-1-[[6-methyl-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-2-pyridinyl]carbamoyl]-5-oxopyrrolidin-3-yl] carbonate

C59H58N12O9 — CID 176900739

About bis[2-benzyl-4,4-dimethyl-1-[[6-methyl-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-2-pyridinyl]carbamoyl]-5-oxopyrrolidin-3-yl] carbonate

bis[2-benzyl-4,4-dimethyl-1-[[6-methyl-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-2-pyridinyl]carbamoyl]-5-oxopyrrolidin-3-yl] carbonate (PubChem CID 176900739) has the molecular formula C59H58N12O9 and a molecular weight of 1079.19 g/mol. Its IUPAC name is bis[2-benzyl-4,4-dimethyl-1-[[6-methyl-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-2-pyridinyl]carbamoyl]-5-oxopyrrolidin-3-yl] carbonate.

Molecular Properties

• Compound Name: bis[2-benzyl-4,4-dimethyl-1-[[6-methyl-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-2-pyridinyl]carbamoyl]-5-oxopyrrolidin-3-yl] carbonate
• PubChem CID: 176900739
• Molecular Formula: C59H58N12O9
• Molecular Weight: 1079.19 g/mol
• Exact Mass: 1078.44
• IUPAC Name: bis[2-benzyl-4,4-dimethyl-1-[[6-methyl-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-2-pyridinyl]carbamoyl]-5-oxopyrrolidin-3-yl] carbonate
• SMILES: Cc1nc(NC(=O)N2C(=O)C(C)(C)C(OC(=O)OC3C(Cc4ccccc4)N(C(=O)Nc4ccc(Oc5ccnc(-c6cnn(C)c6)c5)c(C)n4)C(=O)C3(C)C)C2Cc2ccccc2)ccc1Oc1ccnc(-c2cnn(C)c2)c1
• InChI: InChI=1S/C59H58N12O9/c1-35-47(77-41-23-25-60-43(29-41)39-31-62-68(7)33-39)19-21-49(64-35)66-55(74)70-45(27-37-15-11-9-12-16-37)51(58(3,4)53(70)72)79-57(76)80-52-46(28-38-17-13-10-14-18-38)71(54(73)59(52,5)6)56(75)67-50-22-20-48(36(2)65-50)78-42-24-26-61-44(30-42)40-32-63-69(8)34-40/h9-26,29-34,45-46,51-52H,27-28H2,1-8H3,(H,64,66,74)(H,65,67,75)
• InChIKey: BSNYISXTPIIJQT-UHFFFAOYSA-N
• XLogP: 9.88
• TPSA: 240.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 14
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1079.19
LogP ≤ 5	9.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of bis[2-benzyl-4,4-dimethyl-1-[[6-methyl-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-2-pyridinyl]carbamoyl]-5-oxopyrrolidin-3-yl] carbonate?

The IUPAC name of bis[2-benzyl-4,4-dimethyl-1-[[6-methyl-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-2-pyridinyl]carbamoyl]-5-oxopyrrolidin-3-yl] carbonate (CID 176900739) is bis[2-benzyl-4,4-dimethyl-1-[[6-methyl-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-2-pyridinyl]carbamoyl]-5-oxopyrrolidin-3-yl] carbonate.

What is the SMILES notation for bis[2-benzyl-4,4-dimethyl-1-[[6-methyl-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-2-pyridinyl]carbamoyl]-5-oxopyrrolidin-3-yl] carbonate?

The canonical SMILES for bis[2-benzyl-4,4-dimethyl-1-[[6-methyl-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-2-pyridinyl]carbamoyl]-5-oxopyrrolidin-3-yl] carbonate is Cc1nc(NC(=O)N2C(=O)C(C)(C)C(OC(=O)OC3C(Cc4ccccc4)N(C(=O)Nc4ccc(Oc5ccnc(-c6cnn(C)c6)c5)c(C)n4)C(=O)C3(C)C)C2Cc2ccccc2)ccc1Oc1ccnc(-c2cnn(C)c2)c1.

What is the InChIKey of bis[2-benzyl-4,4-dimethyl-1-[[6-methyl-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-2-pyridinyl]carbamoyl]-5-oxopyrrolidin-3-yl] carbonate?

The InChIKey is BSNYISXTPIIJQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H58N12O9/c1-35-47(77-41-23-25-60-43(29-41)39-31-62-68(7)33-39)19-21-49(64-35)66-55(74)70-45(27-37-15-11-9-12-16-37)51(58(3,4)53(70)72)79-57(76)80-52-46(28-38-17-13-10-14-18-38)71(54(73)59(52,5)6)56(75)67-50-22-20-48(36(2)65-50)78-42-24-26-61-44(30-42)40-32-63-69(8)34-40/h9-26,29-34,45-46,51-52H,27-28H2,1-8H3,(H,64,66,74)(H,65,67,75).

What are the key properties of bis[2-benzyl-4,4-dimethyl-1-[[6-methyl-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-2-pyridinyl]carbamoyl]-5-oxopyrrolidin-3-yl] carbonate?

bis[2-benzyl-4,4-dimethyl-1-[[6-methyl-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-2-pyridinyl]carbamoyl]-5-oxopyrrolidin-3-yl] carbonate has a molecular weight of 1079.19 g/mol, XLogP of 9.88, 14 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for bis[2-benzyl-4,4-dimethyl-1-[[6-methyl-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-2-pyridinyl]carbamoyl]-5-oxopyrrolidin-3-yl] carbonate is sourced from PubChem (CID 176900739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).