methyl N-[1-cyclohexa-2,5-dien-1-yl-2-[2-[5-[3-[2-[1-[2-cyclohexa-2,5-dien-1-yl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]cinnolin-7-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate

C46H48N10O6 — CID 77384218

About methyl N-[1-cyclohexa-2,5-dien-1-yl-2-[2-[5-[3-[2-[1-[2-cyclohexa-2,5-dien-1-yl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]cinnolin-7-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate

methyl N-[1-cyclohexa-2,5-dien-1-yl-2-[2-[5-[3-[2-[1-[2-cyclohexa-2,5-dien-1-yl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]cinnolin-7-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate (PubChem CID 77384218) has the molecular formula C46H48N10O6 and a molecular weight of 836.95 g/mol. Its IUPAC name is methyl N-[1-cyclohexa-2,5-dien-1-yl-2-[2-[5-[3-[2-[1-[2-cyclohexa-2,5-dien-1-yl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]cinnolin-7-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-cyclohexa-2,5-dien-1-yl-2-[2-[5-[3-[2-[1-[2-cyclohexa-2,5-dien-1-yl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]cinnolin-7-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
• PubChem CID: 77384218
• Molecular Formula: C46H48N10O6
• Molecular Weight: 836.95 g/mol
• Exact Mass: 836.38
• IUPAC Name: methyl N-[1-cyclohexa-2,5-dien-1-yl-2-[2-[5-[3-[2-[1-[2-cyclohexa-2,5-dien-1-yl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]cinnolin-7-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc3cc(-c4ccc5nc(C6CCCN6C(=O)C(NC(=O)OC)C6C=CCC=C6)[nH]c5c4)nnc3c2)[nH]1)C1C=CCC=C1
• InChI: InChI=1S/C46H48N10O6/c1-61-45(59)51-39(27-11-5-3-6-12-27)43(57)55-21-9-15-37(55)41-47-26-36(50-41)31-18-17-29-23-33(53-54-34(29)24-31)30-19-20-32-35(25-30)49-42(48-32)38-16-10-22-56(38)44(58)40(52-46(60)62-2)28-13-7-4-8-14-28/h5-8,11-14,17-20,23-28,37-40H,3-4,9-10,15-16,21-22H2,1-2H3,(H,47,50)(H,48,49)(H,51,59)(H,52,60)
• InChIKey: DVMNHVPBDCUFSI-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 200.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	836.95
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-cyclohexa-2,5-dien-1-yl-2-[2-[5-[3-[2-[1-[2-cyclohexa-2,5-dien-1-yl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]cinnolin-7-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?

The IUPAC name of methyl N-[1-cyclohexa-2,5-dien-1-yl-2-[2-[5-[3-[2-[1-[2-cyclohexa-2,5-dien-1-yl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]cinnolin-7-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate (CID 77384218) is methyl N-[1-cyclohexa-2,5-dien-1-yl-2-[2-[5-[3-[2-[1-[2-cyclohexa-2,5-dien-1-yl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]cinnolin-7-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate.

What is the SMILES notation for methyl N-[1-cyclohexa-2,5-dien-1-yl-2-[2-[5-[3-[2-[1-[2-cyclohexa-2,5-dien-1-yl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]cinnolin-7-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?

The canonical SMILES for methyl N-[1-cyclohexa-2,5-dien-1-yl-2-[2-[5-[3-[2-[1-[2-cyclohexa-2,5-dien-1-yl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]cinnolin-7-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate is COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc3cc(-c4ccc5nc(C6CCCN6C(=O)C(NC(=O)OC)C6C=CCC=C6)[nH]c5c4)nnc3c2)[nH]1)C1C=CCC=C1.

What is the InChIKey of methyl N-[1-cyclohexa-2,5-dien-1-yl-2-[2-[5-[3-[2-[1-[2-cyclohexa-2,5-dien-1-yl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]cinnolin-7-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?

The InChIKey is DVMNHVPBDCUFSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H48N10O6/c1-61-45(59)51-39(27-11-5-3-6-12-27)43(57)55-21-9-15-37(55)41-47-26-36(50-41)31-18-17-29-23-33(53-54-34(29)24-31)30-19-20-32-35(25-30)49-42(48-32)38-16-10-22-56(38)44(58)40(52-46(60)62-2)28-13-7-4-8-14-28/h5-8,11-14,17-20,23-28,37-40H,3-4,9-10,15-16,21-22H2,1-2H3,(H,47,50)(H,48,49)(H,51,59)(H,52,60).

What are the key properties of methyl N-[1-cyclohexa-2,5-dien-1-yl-2-[2-[5-[3-[2-[1-[2-cyclohexa-2,5-dien-1-yl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]cinnolin-7-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?

methyl N-[1-cyclohexa-2,5-dien-1-yl-2-[2-[5-[3-[2-[1-[2-cyclohexa-2,5-dien-1-yl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]cinnolin-7-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 836.95 g/mol, XLogP of 6.60, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-cyclohexa-2,5-dien-1-yl-2-[2-[5-[3-[2-[1-[2-cyclohexa-2,5-dien-1-yl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]cinnolin-7-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 77384218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).