methyl N-[(2S,3R)-1-[(2S,3aS,7aS)-2-[6-[(1S,4R,7S,10R)-11-[2-[(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]-5-tricyclo[8.2.2.24,7]hexadecanyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate

C60H84N8O8 — CID 126684903

About methyl N-[(2S,3R)-1-[(2S,3aS,7aS)-2-[6-[(1S,4R,7S,10R)-11-[2-[(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]-5-tricyclo[8.2.2.24,7]hexadecanyl]-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-[(1S,4R,7S,10R)-11-[2-[(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]-5-tricyclo[8.2.2.24,7]hexadecanyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate (PubChem CID 126684903) has the molecular formula C60H84N8O8 and a molecular weight of 1045.38 g/mol. Its IUPAC name is methyl N-[(2S,3R)-1-[(2S,3aS,7aS)-2-[6-[(1S,4R,7S,10R)-11-[2-[(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]-5-tricyclo[8.2.2.24,7]hexadecanyl]-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-[(1S,4R,7S,10R)-11-[2-[(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]-5-tricyclo[8.2.2.24,7]hexadecanyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate
• PubChem CID: 126684903
• Molecular Formula: C60H84N8O8
• Molecular Weight: 1045.38 g/mol
• Exact Mass: 1044.64
• IUPAC Name: methyl N-[(2S,3R)-1-[(2S,3aS,7aS)-2-[6-[(1S,4R,7S,10R)-11-[2-[(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]-5-tricyclo[8.2.2.24,7]hexadecanyl]-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)N1C(c2nc3ccc(C4C[C@H]5CC[C@@H]4CC[C@@H]4CC[C@H](CC5)C(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/C60H84N8O8/c1-33(73-3)53(65-59(71)75-5)57(69)67-49-13-9-7-11-41(49)31-51(67)55-61-45-25-23-39(29-47(45)63-55)43-27-35-15-19-37(43)21-17-36-16-20-38(22-18-35)44(28-36)40-24-26-46-48(30-40)64-56(62-46)52-32-42-12-8-10-14-50(42)68(52)58(70)54(34(2)74-4)66-60(72)76-6/h23-26,29-30,33-38,41-44,49-54H,7-22,27-28,31-32H2,1-6H3,(H,61,63)(H,62,64)(H,65,71)(H,66,72)/t33-,34-,35+,36+,37-,38-,41+,42+,43?,44?,49+,50+,51+,52?,53+,54+/m1/s1
• InChIKey: LINIXCGFHRRLMX-JKENKFSXSA-N
• XLogP: 10.90
• TPSA: 193.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1045.38
LogP ≤ 5	10.90
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-[(1S,4R,7S,10R)-11-[2-[(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]-5-tricyclo[8.2.2.24,7]hexadecanyl]-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-[(1S,4R,7S,10R)-11-[2-[(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]-5-tricyclo[8.2.2.24,7]hexadecanyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate (CID 126684903) is methyl N-[(2S,3R)-1-[(2S,3aS,7aS)-2-[6-[(1S,4R,7S,10R)-11-[2-[(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]-5-tricyclo[8.2.2.24,7]hexadecanyl]-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-[(1S,4R,7S,10R)-11-[2-[(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]-5-tricyclo[8.2.2.24,7]hexadecanyl]-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-[(1S,4R,7S,10R)-11-[2-[(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]-5-tricyclo[8.2.2.24,7]hexadecanyl]-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)N1C(c2nc3ccc(C4C[C@H]5CC[C@@H]4CC[C@@H]4CC[C@H](CC5)C(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-[(1S,4R,7S,10R)-11-[2-[(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]-5-tricyclo[8.2.2.24,7]hexadecanyl]-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 LINIXCGFHRRLMX-JKENKFSXSA-N. The full InChI is InChI=1S/C60H84N8O8/c1-33(73-3)53(65-59(71)75-5)57(69)67-49-13-9-7-11-41(49)31-51(67)55-61-45-25-23-39(29-47(45)63-55)43-27-35-15-19-37(43)21-17-36-16-20-38(22-18-35)44(28-36)40-24-26-46-48(30-40)64-56(62-46)52-32-42-12-8-10-14-50(42)68(52)58(70)54(34(2)74-4)66-60(72)76-6/h23-26,29-30,33-38,41-44,49-54H,7-22,27-28,31-32H2,1-6H3,(H,61,63)(H,62,64)(H,65,71)(H,66,72)/t33-,34-,35+,36+,37-,38-,41+,42+,43?,44?,49+,50+,51+,52?,53+,54+/m1/s1.

What are the key properties of methyl N-[(2S,3R)-1-[(2S,3aS,7aS)-2-[6-[(1S,4R,7S,10R)-11-[2-[(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]-5-tricyclo[8.2.2.24,7]hexadecanyl]-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-[(1S,4R,7S,10R)-11-[2-[(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]-5-tricyclo[8.2.2.24,7]hexadecanyl]-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 1045.38 g/mol, XLogP of 10.90, 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-[(1S,4R,7S,10R)-11-[2-[(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]-5-tricyclo[8.2.2.24,7]hexadecanyl]-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 126684903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).