tert-butyl (1R,4S)-3-[6-[7-[2-[[(1-ethylcyclopropyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-1H-imidazol-5-yl]-9,9-difluorofluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

C46H52F2N6O4 — CID 135295483

About tert-butyl (1R,4S)-3-[6-[7-[2-[[(1-ethylcyclopropyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-1H-imidazol-5-yl]-9,9-difluorofluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (1R,4S)-3-[6-[7-[2-[[(1-ethylcyclopropyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-1H-imidazol-5-yl]-9,9-difluorofluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 135295483) has the molecular formula C46H52F2N6O4 and a molecular weight of 790.96 g/mol. Its IUPAC name is tert-butyl (1R,4S)-3-[6-[7-[2-[[(1-ethylcyclopropyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-1H-imidazol-5-yl]-9,9-difluorofluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1R,4S)-3-[6-[7-[2-[[(1-ethylcyclopropyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-1H-imidazol-5-yl]-9,9-difluorofluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
• PubChem CID: 135295483
• Molecular Formula: C46H52F2N6O4
• Molecular Weight: 790.96 g/mol
• Exact Mass: 790.40
• IUPAC Name: tert-butyl (1R,4S)-3-[6-[7-[2-[[(1-ethylcyclopropyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-1H-imidazol-5-yl]-9,9-difluorofluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
• SMILES: CCC1(CN(Cc2ncc(-c3ccc4c(c3)C(F)(F)c3cc(-c5ccc6nc(C7[C@H]8CC[C@H](C8)N7C(=O)OC(C)(C)C)[nH]c6c5)ccc3-4)[nH]2)C(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C46H52F2N6O4/c1-8-45(17-18-45)25-53(41(55)57-43(2,3)4)24-38-49-23-37(50-38)28-11-15-32-31-14-10-26(20-33(31)46(47,48)34(32)21-28)27-12-16-35-36(22-27)52-40(51-35)39-29-9-13-30(19-29)54(39)42(56)58-44(5,6)7/h10-12,14-16,20-23,29-30,39H,8-9,13,17-19,24-25H2,1-7H3,(H,49,50)(H,51,52)/t29-,30+,39?/m0/s1
• InChIKey: ULEVWUGCBCCPFT-MKTBUMDKSA-N
• XLogP: 11.13
• TPSA: 116.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.96
LogP ≤ 5	11.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,4S)-3-[6-[7-[2-[[(1-ethylcyclopropyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-1H-imidazol-5-yl]-9,9-difluorofluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

The IUPAC name of tert-butyl (1R,4S)-3-[6-[7-[2-[[(1-ethylcyclopropyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-1H-imidazol-5-yl]-9,9-difluorofluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (CID 135295483) is tert-butyl (1R,4S)-3-[6-[7-[2-[[(1-ethylcyclopropyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-1H-imidazol-5-yl]-9,9-difluorofluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.

What is the SMILES notation for tert-butyl (1R,4S)-3-[6-[7-[2-[[(1-ethylcyclopropyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-1H-imidazol-5-yl]-9,9-difluorofluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

The canonical SMILES for tert-butyl (1R,4S)-3-[6-[7-[2-[[(1-ethylcyclopropyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-1H-imidazol-5-yl]-9,9-difluorofluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is CCC1(CN(Cc2ncc(-c3ccc4c(c3)C(F)(F)c3cc(-c5ccc6nc(C7[C@H]8CC[C@H](C8)N7C(=O)OC(C)(C)C)[nH]c6c5)ccc3-4)[nH]2)C(=O)OC(C)(C)C)CC1.

What is the InChIKey of tert-butyl (1R,4S)-3-[6-[7-[2-[[(1-ethylcyclopropyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-1H-imidazol-5-yl]-9,9-difluorofluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

The InChIKey is ULEVWUGCBCCPFT-MKTBUMDKSA-N. The full InChI is InChI=1S/C46H52F2N6O4/c1-8-45(17-18-45)25-53(41(55)57-43(2,3)4)24-38-49-23-37(50-38)28-11-15-32-31-14-10-26(20-33(31)46(47,48)34(32)21-28)27-12-16-35-36(22-27)52-40(51-35)39-29-9-13-30(19-29)54(39)42(56)58-44(5,6)7/h10-12,14-16,20-23,29-30,39H,8-9,13,17-19,24-25H2,1-7H3,(H,49,50)(H,51,52)/t29-,30+,39?/m0/s1.

What are the key properties of tert-butyl (1R,4S)-3-[6-[7-[2-[[(1-ethylcyclopropyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-1H-imidazol-5-yl]-9,9-difluorofluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

tert-butyl (1R,4S)-3-[6-[7-[2-[[(1-ethylcyclopropyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-1H-imidazol-5-yl]-9,9-difluorofluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 790.96 g/mol, XLogP of 11.13, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1R,4S)-3-[6-[7-[2-[[(1-ethylcyclopropyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-1H-imidazol-5-yl]-9,9-difluorofluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 135295483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).