methyl N-[1-[2-[5-[13-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-3-methylidenepyrrolidin-2-yl]-1H-imidazol-5-yl]-2-oxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C44H52N8O7 — CID 123639819

About methyl N-[1-[2-[5-[13-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-3-methylidenepyrrolidin-2-yl]-1H-imidazol-5-yl]-2-oxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[2-[5-[13-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-3-methylidenepyrrolidin-2-yl]-1H-imidazol-5-yl]-2-oxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 123639819) has the molecular formula C44H52N8O7 and a molecular weight of 804.95 g/mol. Its IUPAC name is methyl N-[1-[2-[5-[13-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-3-methylidenepyrrolidin-2-yl]-1H-imidazol-5-yl]-2-oxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[2-[5-[13-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-3-methylidenepyrrolidin-2-yl]-1H-imidazol-5-yl]-2-oxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 123639819
• Molecular Formula: C44H52N8O7
• Molecular Weight: 804.95 g/mol
• Exact Mass: 804.40
• IUPAC Name: methyl N-[1-[2-[5-[13-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-3-methylidenepyrrolidin-2-yl]-1H-imidazol-5-yl]-2-oxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: C=C1CCN(C(=O)C(NC(=O)OC)C(C)C)C1c1ncc(-c2cc3c4c(c2)OCc2cc(-c5cnc(C6CCCN6C(=O)C(NC(=O)OC)C(C)C)[nH]5)cc(c2-4)CC3)[nH]1
• InChI: InChI=1S/C44H52N8O7/c1-22(2)36(49-43(55)57-6)41(53)51-13-8-9-32(51)39-45-19-30(47-39)27-15-25-10-11-26-16-28(18-33-35(26)34(25)29(17-27)21-59-33)31-20-46-40(48-31)38-24(5)12-14-52(38)42(54)37(23(3)4)50-44(56)58-7/h15-20,22-23,32,36-38H,5,8-14,21H2,1-4,6-7H3,(H,45,47)(H,46,48)(H,49,55)(H,50,56)
• InChIKey: PAUMENWMWYUZAG-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 183.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	804.95
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-[5-[13-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-3-methylidenepyrrolidin-2-yl]-1H-imidazol-5-yl]-2-oxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[2-[5-[13-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-3-methylidenepyrrolidin-2-yl]-1H-imidazol-5-yl]-2-oxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 123639819) is methyl N-[1-[2-[5-[13-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-3-methylidenepyrrolidin-2-yl]-1H-imidazol-5-yl]-2-oxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[2-[5-[13-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-3-methylidenepyrrolidin-2-yl]-1H-imidazol-5-yl]-2-oxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[2-[5-[13-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-3-methylidenepyrrolidin-2-yl]-1H-imidazol-5-yl]-2-oxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is C=C1CCN(C(=O)C(NC(=O)OC)C(C)C)C1c1ncc(-c2cc3c4c(c2)OCc2cc(-c5cnc(C6CCCN6C(=O)C(NC(=O)OC)C(C)C)[nH]5)cc(c2-4)CC3)[nH]1.

What is the InChIKey of methyl N-[1-[2-[5-[13-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-3-methylidenepyrrolidin-2-yl]-1H-imidazol-5-yl]-2-oxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is PAUMENWMWYUZAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H52N8O7/c1-22(2)36(49-43(55)57-6)41(53)51-13-8-9-32(51)39-45-19-30(47-39)27-15-25-10-11-26-16-28(18-33-35(26)34(25)29(17-27)21-59-33)31-20-46-40(48-31)38-24(5)12-14-52(38)42(54)37(23(3)4)50-44(56)58-7/h15-20,22-23,32,36-38H,5,8-14,21H2,1-4,6-7H3,(H,45,47)(H,46,48)(H,49,55)(H,50,56).

What are the key properties of methyl N-[1-[2-[5-[13-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-3-methylidenepyrrolidin-2-yl]-1H-imidazol-5-yl]-2-oxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[1-[2-[5-[13-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-3-methylidenepyrrolidin-2-yl]-1H-imidazol-5-yl]-2-oxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 804.95 g/mol, XLogP of 6.38, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[2-[5-[13-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-3-methylidenepyrrolidin-2-yl]-1H-imidazol-5-yl]-2-oxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 123639819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).