methyl N-[1-[2-[5-[6-[6-[2-[1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamate

C44H47N9O6 — CID 123169632

About methyl N-[1-[2-[5-[6-[6-[2-[1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamate

methyl N-[1-[2-[5-[6-[6-[2-[1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamate (PubChem CID 123169632) has the molecular formula C44H47N9O6 and a molecular weight of 797.92 g/mol. Its IUPAC name is methyl N-[1-[2-[5-[6-[6-[2-[1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[2-[5-[6-[6-[2-[1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamate
• PubChem CID: 123169632
• Molecular Formula: C44H47N9O6
• Molecular Weight: 797.92 g/mol
• Exact Mass: 797.36
• IUPAC Name: methyl N-[1-[2-[5-[6-[6-[2-[1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamate
• SMILES: COC(=O)NCC(=O)N1CCCC1c1nc2ccc(-c3ccc(-c4ccc(-c5cnc(C6CCCN6CC(NC(=O)OC)C(C)C)[nH]5)cn4)c4c5ccc(o5)c34)cc2[nH]1
• InChI: InChI=1S/C44H47N9O6/c1-24(2)33(51-44(56)58-4)23-52-17-5-7-34(52)41-46-21-32(50-41)26-10-13-29(45-20-26)28-12-11-27(39-36-15-16-37(59-36)40(28)39)25-9-14-30-31(19-25)49-42(48-30)35-8-6-18-53(35)38(54)22-47-43(55)57-3/h9-16,19-21,24,33-35H,5-8,17-18,22-23H2,1-4H3,(H,46,50)(H,47,55)(H,48,49)(H,51,56)
• InChIKey: OPEUMANCTGYDRT-UHFFFAOYSA-N
• XLogP: 7.56
• TPSA: 183.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.92
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-[5-[6-[6-[2-[1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[2-[5-[6-[6-[2-[1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamate (CID 123169632) is methyl N-[1-[2-[5-[6-[6-[2-[1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[2-[5-[6-[6-[2-[1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[2-[5-[6-[6-[2-[1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamate is COC(=O)NCC(=O)N1CCCC1c1nc2ccc(-c3ccc(-c4ccc(-c5cnc(C6CCCN6CC(NC(=O)OC)C(C)C)[nH]5)cn4)c4c5ccc(o5)c34)cc2[nH]1.

What is the InChIKey of methyl N-[1-[2-[5-[6-[6-[2-[1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamate?

The InChIKey is OPEUMANCTGYDRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H47N9O6/c1-24(2)33(51-44(56)58-4)23-52-17-5-7-34(52)41-46-21-32(50-41)26-10-13-29(45-20-26)28-12-11-27(39-36-15-16-37(59-36)40(28)39)25-9-14-30-31(19-25)49-42(48-30)35-8-6-18-53(35)38(54)22-47-43(55)57-3/h9-16,19-21,24,33-35H,5-8,17-18,22-23H2,1-4H3,(H,46,50)(H,47,55)(H,48,49)(H,51,56).

What are the key properties of methyl N-[1-[2-[5-[6-[6-[2-[1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamate?

methyl N-[1-[2-[5-[6-[6-[2-[1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamate has a molecular weight of 797.92 g/mol, XLogP of 7.56, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[2-[5-[6-[6-[2-[1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamate is sourced from PubChem (CID 123169632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).