methyl 5-[2-[5-[6-[6-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-10-methyl-3-tetracyclo[6.3.1.02,7.010,12]dodeca-2,4,6-trienyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-6-methylheptanoate

C55H69N7O6 — CID 123773572

About methyl 5-[2-[5-[6-[6-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-10-methyl-3-tetracyclo[6.3.1.02,7.010,12]dodeca-2,4,6-trienyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-6-methylheptanoate

methyl 5-[2-[5-[6-[6-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-10-methyl-3-tetracyclo[6.3.1.02,7.010,12]dodeca-2,4,6-trienyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-6-methylheptanoate (PubChem CID 123773572) has the molecular formula C55H69N7O6 and a molecular weight of 924.20 g/mol. Its IUPAC name is methyl 5-[2-[5-[6-[6-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-10-methyl-3-tetracyclo[6.3.1.02,7.010,12]dodeca-2,4,6-trienyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-6-methylheptanoate.

Molecular Properties

• Compound Name: methyl 5-[2-[5-[6-[6-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-10-methyl-3-tetracyclo[6.3.1.02,7.010,12]dodeca-2,4,6-trienyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-6-methylheptanoate
• PubChem CID: 123773572
• Molecular Formula: C55H69N7O6
• Molecular Weight: 924.20 g/mol
• Exact Mass: 923.53
• IUPAC Name: methyl 5-[2-[5-[6-[6-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-10-methyl-3-tetracyclo[6.3.1.02,7.010,12]dodeca-2,4,6-trienyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-6-methylheptanoate
• SMILES: COC(=O)CCCC(C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(-c4cnc(C5CCCN5C(=O)C(NC(=O)OC)C(C)C)[nH]4)c4c3C3CCC4C3)c3c2C2CC4(C)CC3C24)[nH]1)C(C)C
• InChI: InChI=1S/C55H69N7O6/c1-28(2)32(11-8-14-43(63)67-6)52(64)61-21-9-12-41(61)50-57-27-40(59-50)36-20-18-34(46-37-24-55(5)25-38(47(36)46)48(37)55)33-17-19-35(45-31-16-15-30(23-31)44(33)45)39-26-56-51(58-39)42-13-10-22-62(42)53(65)49(29(3)4)60-54(66)68-7/h17-20,26-32,37-38,41-42,48-49H,8-16,21-25H2,1-7H3,(H,56,58)(H,57,59)(H,60,66)
• InChIKey: GAQORWGOZHLZBW-UHFFFAOYSA-N
• XLogP: 10.43
• TPSA: 162.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	924.20
LogP ≤ 5	10.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-[5-[6-[6-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-10-methyl-3-tetracyclo[6.3.1.02,7.010,12]dodeca-2,4,6-trienyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-6-methylheptanoate?

The IUPAC name of methyl 5-[2-[5-[6-[6-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-10-methyl-3-tetracyclo[6.3.1.02,7.010,12]dodeca-2,4,6-trienyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-6-methylheptanoate (CID 123773572) is methyl 5-[2-[5-[6-[6-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-10-methyl-3-tetracyclo[6.3.1.02,7.010,12]dodeca-2,4,6-trienyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-6-methylheptanoate.

What is the SMILES notation for methyl 5-[2-[5-[6-[6-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-10-methyl-3-tetracyclo[6.3.1.02,7.010,12]dodeca-2,4,6-trienyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-6-methylheptanoate?

The canonical SMILES for methyl 5-[2-[5-[6-[6-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-10-methyl-3-tetracyclo[6.3.1.02,7.010,12]dodeca-2,4,6-trienyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-6-methylheptanoate is COC(=O)CCCC(C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(-c4cnc(C5CCCN5C(=O)C(NC(=O)OC)C(C)C)[nH]4)c4c3C3CCC4C3)c3c2C2CC4(C)CC3C24)[nH]1)C(C)C.

What is the InChIKey of methyl 5-[2-[5-[6-[6-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-10-methyl-3-tetracyclo[6.3.1.02,7.010,12]dodeca-2,4,6-trienyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-6-methylheptanoate?

The InChIKey is GAQORWGOZHLZBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H69N7O6/c1-28(2)32(11-8-14-43(63)67-6)52(64)61-21-9-12-41(61)50-57-27-40(59-50)36-20-18-34(46-37-24-55(5)25-38(47(36)46)48(37)55)33-17-19-35(45-31-16-15-30(23-31)44(33)45)39-26-56-51(58-39)42-13-10-22-62(42)53(65)49(29(3)4)60-54(66)68-7/h17-20,26-32,37-38,41-42,48-49H,8-16,21-25H2,1-7H3,(H,56,58)(H,57,59)(H,60,66).

What are the key properties of methyl 5-[2-[5-[6-[6-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-10-methyl-3-tetracyclo[6.3.1.02,7.010,12]dodeca-2,4,6-trienyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-6-methylheptanoate?

methyl 5-[2-[5-[6-[6-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-10-methyl-3-tetracyclo[6.3.1.02,7.010,12]dodeca-2,4,6-trienyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-6-methylheptanoate has a molecular weight of 924.20 g/mol, XLogP of 10.43, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[2-[5-[6-[6-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-10-methyl-3-tetracyclo[6.3.1.02,7.010,12]dodeca-2,4,6-trienyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-6-methylheptanoate is sourced from PubChem (CID 123773572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).