methyl N-[1-[2-[5-[6-(1H-imidazol-5-yl)-9,9-dimethylxanthen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C32H36N6O4 — CID 123601136

About methyl N-[1-[2-[5-[6-(1H-imidazol-5-yl)-9,9-dimethylxanthen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[2-[5-[6-(1H-imidazol-5-yl)-9,9-dimethylxanthen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 123601136) has the molecular formula C32H36N6O4 and a molecular weight of 568.68 g/mol. Its IUPAC name is methyl N-[1-[2-[5-[6-(1H-imidazol-5-yl)-9,9-dimethylxanthen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[2-[5-[6-(1H-imidazol-5-yl)-9,9-dimethylxanthen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 123601136
• Molecular Formula: C32H36N6O4
• Molecular Weight: 568.68 g/mol
• Exact Mass: 568.28
• IUPAC Name: methyl N-[1-[2-[5-[6-(1H-imidazol-5-yl)-9,9-dimethylxanthen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc3c(c2)Oc2cc(-c4cnc[nH]4)ccc2C3(C)C)[nH]1)C(C)C
• InChI: InChI=1S/C32H36N6O4/c1-18(2)28(37-31(40)41-5)30(39)38-12-6-7-25(38)29-34-16-24(36-29)20-9-11-22-27(14-20)42-26-13-19(23-15-33-17-35-23)8-10-21(26)32(22,3)4/h8-11,13-18,25,28H,6-7,12H2,1-5H3,(H,33,35)(H,34,36)(H,37,40)
• InChIKey: GGPXIBQFVTXFAE-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 125.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.68
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-[5-[6-(1H-imidazol-5-yl)-9,9-dimethylxanthen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[2-[5-[6-(1H-imidazol-5-yl)-9,9-dimethylxanthen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 123601136) is methyl N-[1-[2-[5-[6-(1H-imidazol-5-yl)-9,9-dimethylxanthen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[2-[5-[6-(1H-imidazol-5-yl)-9,9-dimethylxanthen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[2-[5-[6-(1H-imidazol-5-yl)-9,9-dimethylxanthen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc3c(c2)Oc2cc(-c4cnc[nH]4)ccc2C3(C)C)[nH]1)C(C)C.

What is the InChIKey of methyl N-[1-[2-[5-[6-(1H-imidazol-5-yl)-9,9-dimethylxanthen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is GGPXIBQFVTXFAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N6O4/c1-18(2)28(37-31(40)41-5)30(39)38-12-6-7-25(38)29-34-16-24(36-29)20-9-11-22-27(14-20)42-26-13-19(23-15-33-17-35-23)8-10-21(26)32(22,3)4/h8-11,13-18,25,28H,6-7,12H2,1-5H3,(H,33,35)(H,34,36)(H,37,40).

What are the key properties of methyl N-[1-[2-[5-[6-(1H-imidazol-5-yl)-9,9-dimethylxanthen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[1-[2-[5-[6-(1H-imidazol-5-yl)-9,9-dimethylxanthen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 568.68 g/mol, XLogP of 5.94, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[2-[5-[6-(1H-imidazol-5-yl)-9,9-dimethylxanthen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 123601136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).