methyl N-[(2S)-1-[(1R,3S,4S)-3-[6-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxopentan-2-yl]carbamate

C50H56F2N8O6 — CID 155920447

About methyl N-[(2S)-1-[(1R,3S,4S)-3-[6-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxopentan-2-yl]carbamate

methyl N-[(2S)-1-[(1R,3S,4S)-3-[6-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 155920447) has the molecular formula C50H56F2N8O6 and a molecular weight of 903.04 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(1R,3S,4S)-3-[6-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(1R,3S,4S)-3-[6-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 155920447
• Molecular Formula: C50H56F2N8O6
• Molecular Weight: 903.04 g/mol
• Exact Mass: 902.43
• IUPAC Name: methyl N-[(2S)-1-[(1R,3S,4S)-3-[6-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxopentan-2-yl]carbamate
• SMILES: CCC(C)[C@H](NC(=O)OC)C(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1c1nc2ccc(-c3ccc4c(c3)C(F)(F)c3cc(-c5cnc([C@@H]6CC7(CC7)CN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)ccc3-4)cc2[nH]1
• InChI: InChI=1S/C50H56F2N8O6/c1-7-26(4)41(58-48(64)66-6)46(62)60-31-12-8-30(18-31)42(60)44-54-36-15-11-28(21-37(36)55-44)27-9-13-32-33-14-10-29(20-35(33)50(51,52)34(32)19-27)38-23-53-43(56-38)39-22-49(16-17-49)24-59(39)45(61)40(25(2)3)57-47(63)65-5/h9-11,13-15,19-21,23,25-26,30-31,39-42H,7-8,12,16-18,22,24H2,1-6H3,(H,53,56)(H,54,55)(H,57,63)(H,58,64)/t26?,30-,31+,39-,40-,41-,42-/m0/s1
• InChIKey: CWVYMXARSYDYRY-AVNUBWQDSA-N
• XLogP: 9.00
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	903.04
LogP ≤ 5	9.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(1R,3S,4S)-3-[6-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxopentan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(1R,3S,4S)-3-[6-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxopentan-2-yl]carbamate (CID 155920447) is methyl N-[(2S)-1-[(1R,3S,4S)-3-[6-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(1R,3S,4S)-3-[6-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxopentan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(1R,3S,4S)-3-[6-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxopentan-2-yl]carbamate is CCC(C)[C@H](NC(=O)OC)C(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1c1nc2ccc(-c3ccc4c(c3)C(F)(F)c3cc(-c5cnc([C@@H]6CC7(CC7)CN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)ccc3-4)cc2[nH]1.

What is the InChIKey of methyl N-[(2S)-1-[(1R,3S,4S)-3-[6-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxopentan-2-yl]carbamate?

The InChIKey is CWVYMXARSYDYRY-AVNUBWQDSA-N. The full InChI is InChI=1S/C50H56F2N8O6/c1-7-26(4)41(58-48(64)66-6)46(62)60-31-12-8-30(18-31)42(60)44-54-36-15-11-28(21-37(36)55-44)27-9-13-32-33-14-10-29(20-35(33)50(51,52)34(32)19-27)38-23-53-43(56-38)39-22-49(16-17-49)24-59(39)45(61)40(25(2)3)57-47(63)65-5/h9-11,13-15,19-21,23,25-26,30-31,39-42H,7-8,12,16-18,22,24H2,1-6H3,(H,53,56)(H,54,55)(H,57,63)(H,58,64)/t26?,30-,31+,39-,40-,41-,42-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(1R,3S,4S)-3-[6-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxopentan-2-yl]carbamate?

methyl N-[(2S)-1-[(1R,3S,4S)-3-[6-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 903.04 g/mol, XLogP of 9.00, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(1R,3S,4S)-3-[6-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 155920447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).