methyl N-[1-[2-[6-[11-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-8-methyl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6-hexahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C61H72N8O6 — CID 123305005

About methyl N-[1-[2-[6-[11-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-8-methyl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6-hexahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[2-[6-[11-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-8-methyl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6-hexahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 123305005) has the molecular formula C61H72N8O6 and a molecular weight of 1013.30 g/mol. Its IUPAC name is methyl N-[1-[2-[6-[11-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-8-methyl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6-hexahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[2-[6-[11-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-8-methyl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6-hexahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 123305005
• Molecular Formula: C61H72N8O6
• Molecular Weight: 1013.30 g/mol
• Exact Mass: 1012.56
• IUPAC Name: methyl N-[1-[2-[6-[11-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-8-methyl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6-hexahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)N1C2=CCCCC2CC1c1nc2ccc(-c3cc4ccc3CCc3ccc(c(-c5ccc6nc(C7CC8CCCCC8N7C(=O)C(NC(=O)OC)C(C)C)[nH]c6c5)c3)CC4C)cc2[nH]1)C(C)C
• InChI: InChI=1S/C61H72N8O6/c1-33(2)54(66-60(72)74-6)58(70)68-50-14-10-8-12-42(50)31-52(68)56-62-46-24-22-40(29-48(46)64-56)44-27-36-16-18-37-20-21-38(35(5)26-39(44)19-17-36)28-45(37)41-23-25-47-49(30-41)65-57(63-47)53-32-43-13-9-11-15-51(43)69(53)59(71)55(34(3)4)67-61(73)75-7/h15,17,19-25,27-30,33-35,42-43,50,52-55H,8-14,16,18,26,31-32H2,1-7H3,(H,62,64)(H,63,65)(H,66,72)(H,67,73)
• InChIKey: MXSJWLULDDLXLI-UHFFFAOYSA-N
• XLogP: 11.77
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1013.30
LogP ≤ 5	11.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-[6-[11-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-8-methyl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6-hexahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[2-[6-[11-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-8-methyl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6-hexahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 123305005) is methyl N-[1-[2-[6-[11-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-8-methyl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6-hexahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[2-[6-[11-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-8-methyl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6-hexahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[2-[6-[11-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-8-methyl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6-hexahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N1C2=CCCCC2CC1c1nc2ccc(-c3cc4ccc3CCc3ccc(c(-c5ccc6nc(C7CC8CCCCC8N7C(=O)C(NC(=O)OC)C(C)C)[nH]c6c5)c3)CC4C)cc2[nH]1)C(C)C.

What is the InChIKey of methyl N-[1-[2-[6-[11-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-8-methyl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6-hexahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is MXSJWLULDDLXLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H72N8O6/c1-33(2)54(66-60(72)74-6)58(70)68-50-14-10-8-12-42(50)31-52(68)56-62-46-24-22-40(29-48(46)64-56)44-27-36-16-18-37-20-21-38(35(5)26-39(44)19-17-36)28-45(37)41-23-25-47-49(30-41)65-57(63-47)53-32-43-13-9-11-15-51(43)69(53)59(71)55(34(3)4)67-61(73)75-7/h15,17,19-25,27-30,33-35,42-43,50,52-55H,8-14,16,18,26,31-32H2,1-7H3,(H,62,64)(H,63,65)(H,66,72)(H,67,73).

What are the key properties of methyl N-[1-[2-[6-[11-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-8-methyl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6-hexahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[1-[2-[6-[11-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-8-methyl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6-hexahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 1013.30 g/mol, XLogP of 11.77, 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-[11-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-8-methyl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6-hexahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 123305005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).