methyl N-[1-[2-[4-[6-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-2,5-dihydro-1H-imidazol-4-yl]anthracen-2-yl]-5-methyl-4,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C43H56N8O6 — CID 91570715

About methyl N-[1-[2-[4-[6-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-2,5-dihydro-1H-imidazol-4-yl]anthracen-2-yl]-5-methyl-4,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[2-[4-[6-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-2,5-dihydro-1H-imidazol-4-yl]anthracen-2-yl]-5-methyl-4,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 91570715) has the molecular formula C43H56N8O6 and a molecular weight of 780.97 g/mol. Its IUPAC name is methyl N-[1-[2-[4-[6-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-2,5-dihydro-1H-imidazol-4-yl]anthracen-2-yl]-5-methyl-4,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[2-[4-[6-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-2,5-dihydro-1H-imidazol-4-yl]anthracen-2-yl]-5-methyl-4,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 91570715
• Molecular Formula: C43H56N8O6
• Molecular Weight: 780.97 g/mol
• Exact Mass: 780.43
• IUPAC Name: methyl N-[1-[2-[4-[6-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-2,5-dihydro-1H-imidazol-4-yl]anthracen-2-yl]-5-methyl-4,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CCCC1C1=NC(c2ccc3cc4cc(C5=NC(C6CCCN6C(=O)C(NC(=O)OC)C(C)C)NC5)ccc4cc3c2)C(C)N1)C(C)C
• InChI: InChI=1S/C43H56N8O6/c1-23(2)35(48-42(54)56-6)40(52)50-16-8-10-33(50)38-44-22-32(46-38)28-14-12-26-19-31-21-29(15-13-27(31)18-30(26)20-28)37-25(5)45-39(47-37)34-11-9-17-51(34)41(53)36(24(3)4)49-43(55)57-7/h12-15,18-21,23-25,33-38,44H,8-11,16-17,22H2,1-7H3,(H,45,47)(H,48,54)(H,49,55)
• InChIKey: LZQZRMJJVWPPLQ-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 166.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	780.97
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-[4-[6-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-2,5-dihydro-1H-imidazol-4-yl]anthracen-2-yl]-5-methyl-4,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[2-[4-[6-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-2,5-dihydro-1H-imidazol-4-yl]anthracen-2-yl]-5-methyl-4,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 91570715) is methyl N-[1-[2-[4-[6-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-2,5-dihydro-1H-imidazol-4-yl]anthracen-2-yl]-5-methyl-4,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[2-[4-[6-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-2,5-dihydro-1H-imidazol-4-yl]anthracen-2-yl]-5-methyl-4,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[2-[4-[6-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-2,5-dihydro-1H-imidazol-4-yl]anthracen-2-yl]-5-methyl-4,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N1CCCC1C1=NC(c2ccc3cc4cc(C5=NC(C6CCCN6C(=O)C(NC(=O)OC)C(C)C)NC5)ccc4cc3c2)C(C)N1)C(C)C.

What is the InChIKey of methyl N-[1-[2-[4-[6-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-2,5-dihydro-1H-imidazol-4-yl]anthracen-2-yl]-5-methyl-4,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is LZQZRMJJVWPPLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H56N8O6/c1-23(2)35(48-42(54)56-6)40(52)50-16-8-10-33(50)38-44-22-32(46-38)28-14-12-26-19-31-21-29(15-13-27(31)18-30(26)20-28)37-25(5)45-39(47-37)34-11-9-17-51(34)41(53)36(24(3)4)49-43(55)57-7/h12-15,18-21,23-25,33-38,44H,8-11,16-17,22H2,1-7H3,(H,45,47)(H,48,54)(H,49,55).

What are the key properties of methyl N-[1-[2-[4-[6-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-2,5-dihydro-1H-imidazol-4-yl]anthracen-2-yl]-5-methyl-4,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[1-[2-[4-[6-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-2,5-dihydro-1H-imidazol-4-yl]anthracen-2-yl]-5-methyl-4,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 780.97 g/mol, XLogP of 4.89, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[2-[4-[6-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-2,5-dihydro-1H-imidazol-4-yl]anthracen-2-yl]-5-methyl-4,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 91570715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).