methyl N-[(2S,3R)-1-[(2S,3aS,7aS)-2-[6-[(5R)-11-[2-[(2S,3aS,7aS)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-13,15-difluoro-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4(16),7(15),10,13-pentaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate

C60H72F2N8O8 — CID 129118155

About methyl N-[(2S,3R)-1-[(2S,3aS,7aS)-2-[6-[(5R)-11-[2-[(2S,3aS,7aS)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-13,15-difluoro-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4(16),7(15),10,13-pentaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate

methyl N-[(2S,3R)-1-[(2S,3aS,7aS)-2-[6-[(5R)-11-[2-[(2S,3aS,7aS)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-13,15-difluoro-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4(16),7(15),10,13-pentaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate (PubChem CID 129118155) has the molecular formula C60H72F2N8O8 and a molecular weight of 1071.28 g/mol. Its IUPAC name is methyl N-[(2S,3R)-1-[(2S,3aS,7aS)-2-[6-[(5R)-11-[2-[(2S,3aS,7aS)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-13,15-difluoro-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4(16),7(15),10,13-pentaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S,3R)-1-[(2S,3aS,7aS)-2-[6-[(5R)-11-[2-[(2S,3aS,7aS)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-13,15-difluoro-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4(16),7(15),10,13-pentaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate
• PubChem CID: 129118155
• Molecular Formula: C60H72F2N8O8
• Molecular Weight: 1071.28 g/mol
• Exact Mass: 1070.54
• IUPAC Name: methyl N-[(2S,3R)-1-[(2S,3aS,7aS)-2-[6-[(5R)-11-[2-[(2S,3aS,7aS)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-13,15-difluoro-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4(16),7(15),10,13-pentaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1[C@H](c2nc3ccc(-c4cc5c(F)cc4CCC4=C(F)C=C(CC5)[C@H](c5ccc6nc([C@@H]7C[C@@H]8CCCC[C@@H]8N7C(=O)[C@@H](NC(=O)OC)[C@@H](C)OC)[nH]c6c5)C4)cc3[nH]2)C[C@@H]2CCCC[C@@H]21)[C@@H](C)OC
• InChI: InChI=1S/C60H72F2N8O8/c1-31(75-3)53(67-59(73)77-5)57(71)69-49-13-9-7-11-39(49)29-51(69)55-63-45-21-19-35(27-47(45)65-55)41-23-37-18-16-34-26-44(62)38(17-15-33(41)25-43(37)61)24-42(34)36-20-22-46-48(28-36)66-56(64-46)52-30-40-12-8-10-14-50(40)70(52)58(72)54(32(2)76-4)68-60(74)78-6/h19-23,25-28,31-32,39-40,42,49-54H,7-18,24,29-30H2,1-6H3,(H,63,65)(H,64,66)(H,67,73)(H,68,74)/t31-,32-,39+,40+,42-,49+,50+,51+,52+,53+,54+/m1/s1
• InChIKey: DRCJPEVKXDKNKK-PKWARWBVSA-N
• XLogP: 10.65
• TPSA: 193.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1071.28
LogP ≤ 5	10.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S,3R)-1-[(2S,3aS,7aS)-2-[6-[(5R)-11-[2-[(2S,3aS,7aS)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-13,15-difluoro-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4(16),7(15),10,13-pentaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S,3R)-1-[(2S,3aS,7aS)-2-[6-[(5R)-11-[2-[(2S,3aS,7aS)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-13,15-difluoro-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4(16),7(15),10,13-pentaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate (CID 129118155) is methyl N-[(2S,3R)-1-[(2S,3aS,7aS)-2-[6-[(5R)-11-[2-[(2S,3aS,7aS)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-13,15-difluoro-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4(16),7(15),10,13-pentaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S,3R)-1-[(2S,3aS,7aS)-2-[6-[(5R)-11-[2-[(2S,3aS,7aS)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-13,15-difluoro-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4(16),7(15),10,13-pentaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S,3R)-1-[(2S,3aS,7aS)-2-[6-[(5R)-11-[2-[(2S,3aS,7aS)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-13,15-difluoro-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4(16),7(15),10,13-pentaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1[C@H](c2nc3ccc(-c4cc5c(F)cc4CCC4=C(F)C=C(CC5)[C@H](c5ccc6nc([C@@H]7C[C@@H]8CCCC[C@@H]8N7C(=O)[C@@H](NC(=O)OC)[C@@H](C)OC)[nH]c6c5)C4)cc3[nH]2)C[C@@H]2CCCC[C@@H]21)[C@@H](C)OC.

What is the InChIKey of methyl N-[(2S,3R)-1-[(2S,3aS,7aS)-2-[6-[(5R)-11-[2-[(2S,3aS,7aS)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-13,15-difluoro-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4(16),7(15),10,13-pentaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate?

The InChIKey is DRCJPEVKXDKNKK-PKWARWBVSA-N. The full InChI is InChI=1S/C60H72F2N8O8/c1-31(75-3)53(67-59(73)77-5)57(71)69-49-13-9-7-11-39(49)29-51(69)55-63-45-21-19-35(27-47(45)65-55)41-23-37-18-16-34-26-44(62)38(17-15-33(41)25-43(37)61)24-42(34)36-20-22-46-48(28-36)66-56(64-46)52-30-40-12-8-10-14-50(40)70(52)58(72)54(32(2)76-4)68-60(74)78-6/h19-23,25-28,31-32,39-40,42,49-54H,7-18,24,29-30H2,1-6H3,(H,63,65)(H,64,66)(H,67,73)(H,68,74)/t31-,32-,39+,40+,42-,49+,50+,51+,52+,53+,54+/m1/s1.

What are the key properties of methyl N-[(2S,3R)-1-[(2S,3aS,7aS)-2-[6-[(5R)-11-[2-[(2S,3aS,7aS)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-13,15-difluoro-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4(16),7(15),10,13-pentaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate?

methyl N-[(2S,3R)-1-[(2S,3aS,7aS)-2-[6-[(5R)-11-[2-[(2S,3aS,7aS)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-13,15-difluoro-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4(16),7(15),10,13-pentaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate has a molecular weight of 1071.28 g/mol, XLogP of 10.65, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S,3R)-1-[(2S,3aS,7aS)-2-[6-[(5R)-11-[2-[(2S,3aS,7aS)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-13,15-difluoro-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4(16),7(15),10,13-pentaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 129118155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).