methyl N-[(1R)-2-[(8S)-8-[6-[9,9-difluoro-7-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxo-1-phenylethyl]carbamate

C47H46F2N8O8 — CID 146518933

About methyl N-[(1R)-2-[(8S)-8-[6-[9,9-difluoro-7-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxo-1-phenylethyl]carbamate

methyl N-[(1R)-2-[(8S)-8-[6-[9,9-difluoro-7-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 146518933) has the molecular formula C47H46F2N8O8 and a molecular weight of 888.93 g/mol. Its IUPAC name is methyl N-[(1R)-2-[(8S)-8-[6-[9,9-difluoro-7-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1R)-2-[(8S)-8-[6-[9,9-difluoro-7-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxo-1-phenylethyl]carbamate
• PubChem CID: 146518933
• Molecular Formula: C47H46F2N8O8
• Molecular Weight: 888.93 g/mol
• Exact Mass: 888.34
• IUPAC Name: methyl N-[(1R)-2-[(8S)-8-[6-[9,9-difluoro-7-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxo-1-phenylethyl]carbamate
• SMILES: CCCN(Cc1ncc(-c2ccc3c(c2)C(F)(F)c2cc(-c4ccc5nc([C@@H]6CC7(CN6C(=O)[C@H](NC(=O)OC)c6ccccc6)OCCO7)[nH]c5c4)ccc2-3)[nH]1)C(=O)CNC(=O)OC
• InChI: InChI=1S/C47H46F2N8O8/c1-4-16-56(40(58)24-51-44(60)62-2)25-39-50-23-37(52-39)30-11-14-32-31-13-10-28(19-33(31)47(48,49)34(32)20-30)29-12-15-35-36(21-29)54-42(53-35)38-22-46(64-17-18-65-46)26-57(38)43(59)41(55-45(61)63-3)27-8-6-5-7-9-27/h5-15,19-21,23,38,41H,4,16-18,22,24-26H2,1-3H3,(H,50,52)(H,51,60)(H,53,54)(H,55,61)/t38-,41+/m0/s1
• InChIKey: LGBGEEGPPWIOHM-ZSFNYQMMSA-N
• XLogP: 6.95
• TPSA: 193.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	888.93
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1R)-2-[(8S)-8-[6-[9,9-difluoro-7-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxo-1-phenylethyl]carbamate?

The IUPAC name of methyl N-[(1R)-2-[(8S)-8-[6-[9,9-difluoro-7-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxo-1-phenylethyl]carbamate (CID 146518933) is methyl N-[(1R)-2-[(8S)-8-[6-[9,9-difluoro-7-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxo-1-phenylethyl]carbamate.

What is the SMILES notation for methyl N-[(1R)-2-[(8S)-8-[6-[9,9-difluoro-7-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxo-1-phenylethyl]carbamate?

The canonical SMILES for methyl N-[(1R)-2-[(8S)-8-[6-[9,9-difluoro-7-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxo-1-phenylethyl]carbamate is CCCN(Cc1ncc(-c2ccc3c(c2)C(F)(F)c2cc(-c4ccc5nc([C@@H]6CC7(CN6C(=O)[C@H](NC(=O)OC)c6ccccc6)OCCO7)[nH]c5c4)ccc2-3)[nH]1)C(=O)CNC(=O)OC.

What is the InChIKey of methyl N-[(1R)-2-[(8S)-8-[6-[9,9-difluoro-7-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxo-1-phenylethyl]carbamate?

The InChIKey is LGBGEEGPPWIOHM-ZSFNYQMMSA-N. The full InChI is InChI=1S/C47H46F2N8O8/c1-4-16-56(40(58)24-51-44(60)62-2)25-39-50-23-37(52-39)30-11-14-32-31-13-10-28(19-33(31)47(48,49)34(32)20-30)29-12-15-35-36(21-29)54-42(53-35)38-22-46(64-17-18-65-46)26-57(38)43(59)41(55-45(61)63-3)27-8-6-5-7-9-27/h5-15,19-21,23,38,41H,4,16-18,22,24-26H2,1-3H3,(H,50,52)(H,51,60)(H,53,54)(H,55,61)/t38-,41+/m0/s1.

What are the key properties of methyl N-[(1R)-2-[(8S)-8-[6-[9,9-difluoro-7-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxo-1-phenylethyl]carbamate?

methyl N-[(1R)-2-[(8S)-8-[6-[9,9-difluoro-7-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 888.93 g/mol, XLogP of 6.95, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1R)-2-[(8S)-8-[6-[9,9-difluoro-7-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 146518933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).