methyl N-[(2S)-1-[[(1S)-1-[6-[9,9-difluoro-7-[2-[5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]propyl]-ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate

C48H56F2N8O6 — CID 70831095

About methyl N-[(2S)-1-[[(1S)-1-[6-[9,9-difluoro-7-[2-[5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]propyl]-ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[[(1S)-1-[6-[9,9-difluoro-7-[2-[5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]propyl]-ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 70831095) has the molecular formula C48H56F2N8O6 and a molecular weight of 879.02 g/mol. Its IUPAC name is methyl N-[(2S)-1-[[(1S)-1-[6-[9,9-difluoro-7-[2-[5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]propyl]-ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[[(1S)-1-[6-[9,9-difluoro-7-[2-[5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]propyl]-ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 70831095
• Molecular Formula: C48H56F2N8O6
• Molecular Weight: 879.02 g/mol
• Exact Mass: 878.43
• IUPAC Name: methyl N-[(2S)-1-[[(1S)-1-[6-[9,9-difluoro-7-[2-[5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]propyl]-ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: CC[C@@H](c1nc2ccc(-c3ccc4c(c3)C(F)(F)c3cc(-c5cnc(C6CC7(CC7)CN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)ccc3-4)cc2[nH]1)N(CC)C(=O)C(NC(=O)OC)C(C)C
• InChI: InChI=1S/C48H56F2N8O6/c1-9-37(57(10-2)43(59)39(25(3)4)55-45(61)63-7)42-52-34-16-13-28(21-35(34)53-42)27-11-14-30-31-15-12-29(20-33(31)48(49,50)32(30)19-27)36-23-51-41(54-36)38-22-47(17-18-47)24-58(38)44(60)40(26(5)6)56-46(62)64-8/h11-16,19-21,23,25-26,37-40H,9-10,17-18,22,24H2,1-8H3,(H,51,54)(H,52,53)(H,55,61)(H,56,62)/t37-,38?,39?,40-/m0/s1
• InChIKey: MNWCVHHBDDHYMH-YLOOROHMSA-N
• XLogP: 8.85
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	879.02
LogP ≤ 5	8.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[[(1S)-1-[6-[9,9-difluoro-7-[2-[5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]propyl]-ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[[(1S)-1-[6-[9,9-difluoro-7-[2-[5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]propyl]-ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 70831095) is methyl N-[(2S)-1-[[(1S)-1-[6-[9,9-difluoro-7-[2-[5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]propyl]-ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[[(1S)-1-[6-[9,9-difluoro-7-[2-[5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]propyl]-ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[[(1S)-1-[6-[9,9-difluoro-7-[2-[5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]propyl]-ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate is CC[C@@H](c1nc2ccc(-c3ccc4c(c3)C(F)(F)c3cc(-c5cnc(C6CC7(CC7)CN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)ccc3-4)cc2[nH]1)N(CC)C(=O)C(NC(=O)OC)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[[(1S)-1-[6-[9,9-difluoro-7-[2-[5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]propyl]-ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is MNWCVHHBDDHYMH-YLOOROHMSA-N. The full InChI is InChI=1S/C48H56F2N8O6/c1-9-37(57(10-2)43(59)39(25(3)4)55-45(61)63-7)42-52-34-16-13-28(21-35(34)53-42)27-11-14-30-31-15-12-29(20-33(31)48(49,50)32(30)19-27)36-23-51-41(54-36)38-22-47(17-18-47)24-58(38)44(60)40(26(5)6)56-46(62)64-8/h11-16,19-21,23,25-26,37-40H,9-10,17-18,22,24H2,1-8H3,(H,51,54)(H,52,53)(H,55,61)(H,56,62)/t37-,38?,39?,40-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[[(1S)-1-[6-[9,9-difluoro-7-[2-[5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]propyl]-ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[[(1S)-1-[6-[9,9-difluoro-7-[2-[5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]propyl]-ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 879.02 g/mol, XLogP of 8.85, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[[(1S)-1-[6-[9,9-difluoro-7-[2-[5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]propyl]-ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 70831095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).