methyl N-[1-[2-[6-[6-[4-[2-[1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;propane

C49H60N8O6 — CID 144563479

About methyl N-[1-[2-[6-[6-[4-[2-[1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;propane

methyl N-[1-[2-[6-[6-[4-[2-[1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;propane (PubChem CID 144563479) has the molecular formula C49H60N8O6 and a molecular weight of 857.07 g/mol. Its IUPAC name is methyl N-[1-[2-[6-[6-[4-[2-[1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;propane.

Molecular Properties

• Compound Name: methyl N-[1-[2-[6-[6-[4-[2-[1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;propane
• PubChem CID: 144563479
• Molecular Formula: C49H60N8O6
• Molecular Weight: 857.07 g/mol
• Exact Mass: 856.46
• IUPAC Name: methyl N-[1-[2-[6-[6-[4-[2-[1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;propane
• SMILES: CCC.COC(=O)NCC(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(-c4ccc5nc(C6CCCN6C(=O)C(NC(=O)OC)C(C)C)[nH]c5c4)c4c3C3CCC4C3)cc2)[nH]1
• InChI: InChI=1S/C46H52N8O6.C3H8/c1-25(2)41(52-46(58)60-4)44(56)54-20-6-8-37(54)43-49-33-18-15-28(22-34(33)50-43)32-17-16-31(39-29-13-14-30(21-29)40(32)39)26-9-11-27(12-10-26)35-23-47-42(51-35)36-7-5-19-53(36)38(55)24-48-45(57)59-3;1-3-2/h9-12,15-18,22-23,25,29-30,36-37,41H,5-8,13-14,19-21,24H2,1-4H3,(H,47,51)(H,48,57)(H,49,50)(H,52,58);3H2,1-2H3
• InChIKey: PXCHIBBCBNJYCQ-UHFFFAOYSA-N
• XLogP: 9.13
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	857.07
LogP ≤ 5	9.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-[6-[6-[4-[2-[1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;propane?

The IUPAC name of methyl N-[1-[2-[6-[6-[4-[2-[1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;propane (CID 144563479) is methyl N-[1-[2-[6-[6-[4-[2-[1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;propane.

What is the SMILES notation for methyl N-[1-[2-[6-[6-[4-[2-[1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;propane?

The canonical SMILES for methyl N-[1-[2-[6-[6-[4-[2-[1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;propane is CCC.COC(=O)NCC(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(-c4ccc5nc(C6CCCN6C(=O)C(NC(=O)OC)C(C)C)[nH]c5c4)c4c3C3CCC4C3)cc2)[nH]1.

What is the InChIKey of methyl N-[1-[2-[6-[6-[4-[2-[1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;propane?

The InChIKey is PXCHIBBCBNJYCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H52N8O6.C3H8/c1-25(2)41(52-46(58)60-4)44(56)54-20-6-8-37(54)43-49-33-18-15-28(22-34(33)50-43)32-17-16-31(39-29-13-14-30(21-29)40(32)39)26-9-11-27(12-10-26)35-23-47-42(51-35)36-7-5-19-53(36)38(55)24-48-45(57)59-3;1-3-2/h9-12,15-18,22-23,25,29-30,36-37,41H,5-8,13-14,19-21,24H2,1-4H3,(H,47,51)(H,48,57)(H,49,50)(H,52,58);3H2,1-2H3.

What are the key properties of methyl N-[1-[2-[6-[6-[4-[2-[1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;propane?

methyl N-[1-[2-[6-[6-[4-[2-[1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;propane has a molecular weight of 857.07 g/mol, XLogP of 9.13, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[2-[6-[6-[4-[2-[1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;propane is sourced from PubChem (CID 144563479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).