methyl N-[1-[2-[6-[12-ethyl-5-[2-[1-[3-hydroxy-2-(methoxycarbonylamino)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-13-propyl-11-tricyclo[8.3.2.24,7]heptadeca-4,6,14,16-tetraenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-hydroxy-1-oxobutan-2-yl]carbamate

C64H84N8O8 — CID 123319562

About methyl N-[1-[2-[6-[12-ethyl-5-[2-[1-[3-hydroxy-2-(methoxycarbonylamino)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-13-propyl-11-tricyclo[8.3.2.24,7]heptadeca-4,6,14,16-tetraenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-hydroxy-1-oxobutan-2-yl]carbamate

methyl N-[1-[2-[6-[12-ethyl-5-[2-[1-[3-hydroxy-2-(methoxycarbonylamino)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-13-propyl-11-tricyclo[8.3.2.24,7]heptadeca-4,6,14,16-tetraenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-hydroxy-1-oxobutan-2-yl]carbamate (PubChem CID 123319562) has the molecular formula C64H84N8O8 and a molecular weight of 1093.42 g/mol. Its IUPAC name is methyl N-[1-[2-[6-[12-ethyl-5-[2-[1-[3-hydroxy-2-(methoxycarbonylamino)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-13-propyl-11-tricyclo[8.3.2.24,7]heptadeca-4,6,14,16-tetraenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-hydroxy-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[2-[6-[12-ethyl-5-[2-[1-[3-hydroxy-2-(methoxycarbonylamino)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-13-propyl-11-tricyclo[8.3.2.24,7]heptadeca-4,6,14,16-tetraenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-hydroxy-1-oxobutan-2-yl]carbamate
• PubChem CID: 123319562
• Molecular Formula: C64H84N8O8
• Molecular Weight: 1093.42 g/mol
• Exact Mass: 1092.64
• IUPAC Name: methyl N-[1-[2-[6-[12-ethyl-5-[2-[1-[3-hydroxy-2-(methoxycarbonylamino)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-13-propyl-11-tricyclo[8.3.2.24,7]heptadeca-4,6,14,16-tetraenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-hydroxy-1-oxobutan-2-yl]carbamate
• SMILES: CCCC1C2C=CC(CCc3ccc(c(-c4ccc5nc(C6CC7CCCCC7N6C(=O)C(NC(=O)OC)C(C)O)[nH]c5c4)c3)CC2)C(c2ccc3nc(C4CC5CCCCC5N4C(=O)C(NC(=O)OC)C(C)O)[nH]c3c2)C1CC
• InChI: InChI=1S/C64H84N8O8/c1-7-13-46-38-22-23-39-20-18-37(30-47(39)41-26-28-48-50(31-41)67-59(65-48)54-33-42-14-9-11-16-52(42)71(54)61(75)57(35(3)73)69-63(77)79-5)19-21-40(25-24-38)56(45(46)8-2)44-27-29-49-51(32-44)68-60(66-49)55-34-43-15-10-12-17-53(43)72(55)62(76)58(36(4)74)70-64(78)80-6/h18,20,24-32,35-36,38,40,42-43,45-46,52-58,73-74H,7-17,19,21-23,33-34H2,1-6H3,(H,65,67)(H,66,68)(H,69,77)(H,70,78)
• InChIKey: HSIUZCZSXBGNBP-UHFFFAOYSA-N
• XLogP: 10.89
• TPSA: 215.10 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1093.42
LogP ≤ 5	10.89
H-Bond Donors ≤ 5	6
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-[2-[6-[12-ethyl-5-[2-[1-[3-hydroxy-2-(methoxycarbonylamino)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-13-propyl-11-tricyclo[8.3.2.24,7]heptadeca-4,6,14,16-tetraenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-hydroxy-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[2-[6-[12-ethyl-5-[2-[1-[3-hydroxy-2-(methoxycarbonylamino)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-13-propyl-11-tricyclo[8.3.2.24,7]heptadeca-4,6,14,16-tetraenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-hydroxy-1-oxobutan-2-yl]carbamate (CID 123319562) is methyl N-[1-[2-[6-[12-ethyl-5-[2-[1-[3-hydroxy-2-(methoxycarbonylamino)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-13-propyl-11-tricyclo[8.3.2.24,7]heptadeca-4,6,14,16-tetraenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-hydroxy-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[2-[6-[12-ethyl-5-[2-[1-[3-hydroxy-2-(methoxycarbonylamino)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-13-propyl-11-tricyclo[8.3.2.24,7]heptadeca-4,6,14,16-tetraenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-hydroxy-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[2-[6-[12-ethyl-5-[2-[1-[3-hydroxy-2-(methoxycarbonylamino)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-13-propyl-11-tricyclo[8.3.2.24,7]heptadeca-4,6,14,16-tetraenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-hydroxy-1-oxobutan-2-yl]carbamate is CCCC1C2C=CC(CCc3ccc(c(-c4ccc5nc(C6CC7CCCCC7N6C(=O)C(NC(=O)OC)C(C)O)[nH]c5c4)c3)CC2)C(c2ccc3nc(C4CC5CCCCC5N4C(=O)C(NC(=O)OC)C(C)O)[nH]c3c2)C1CC.

What is the InChIKey of methyl N-[1-[2-[6-[12-ethyl-5-[2-[1-[3-hydroxy-2-(methoxycarbonylamino)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-13-propyl-11-tricyclo[8.3.2.24,7]heptadeca-4,6,14,16-tetraenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-hydroxy-1-oxobutan-2-yl]carbamate?

The InChIKey is HSIUZCZSXBGNBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H84N8O8/c1-7-13-46-38-22-23-39-20-18-37(30-47(39)41-26-28-48-50(31-41)67-59(65-48)54-33-42-14-9-11-16-52(42)71(54)61(75)57(35(3)73)69-63(77)79-5)19-21-40(25-24-38)56(45(46)8-2)44-27-29-49-51(32-44)68-60(66-49)55-34-43-15-10-12-17-53(43)72(55)62(76)58(36(4)74)70-64(78)80-6/h18,20,24-32,35-36,38,40,42-43,45-46,52-58,73-74H,7-17,19,21-23,33-34H2,1-6H3,(H,65,67)(H,66,68)(H,69,77)(H,70,78).

What are the key properties of methyl N-[1-[2-[6-[12-ethyl-5-[2-[1-[3-hydroxy-2-(methoxycarbonylamino)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-13-propyl-11-tricyclo[8.3.2.24,7]heptadeca-4,6,14,16-tetraenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-hydroxy-1-oxobutan-2-yl]carbamate?

methyl N-[1-[2-[6-[12-ethyl-5-[2-[1-[3-hydroxy-2-(methoxycarbonylamino)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-13-propyl-11-tricyclo[8.3.2.24,7]heptadeca-4,6,14,16-tetraenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-hydroxy-1-oxobutan-2-yl]carbamate has a molecular weight of 1093.42 g/mol, XLogP of 10.89, 13 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[2-[6-[12-ethyl-5-[2-[1-[3-hydroxy-2-(methoxycarbonylamino)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-13-propyl-11-tricyclo[8.3.2.24,7]heptadeca-4,6,14,16-tetraenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-hydroxy-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 123319562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).