methyl N-[(2S)-1-[(2S)-2-[6-[1,1-difluoro-7'-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]spiro[cyclobutane-3,9'-fluorene]-2'-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C46H51F2N7O4 — CID 118202339

About methyl N-[(2S)-1-[(2S)-2-[6-[1,1-difluoro-7'-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]spiro[cyclobutane-3,9'-fluorene]-2'-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[6-[1,1-difluoro-7'-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]spiro[cyclobutane-3,9'-fluorene]-2'-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 118202339) has the molecular formula C46H51F2N7O4 and a molecular weight of 803.95 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[6-[1,1-difluoro-7'-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]spiro[cyclobutane-3,9'-fluorene]-2'-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[6-[1,1-difluoro-7'-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]spiro[cyclobutane-3,9'-fluorene]-2'-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 118202339
• Molecular Formula: C46H51F2N7O4
• Molecular Weight: 803.95 g/mol
• Exact Mass: 803.40
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[6-[1,1-difluoro-7'-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]spiro[cyclobutane-3,9'-fluorene]-2'-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc4c(c3)C3(CC(F)(F)C3)c3cc(-c5cnc([C@@H]6CCCN6C(=O)CC(C)C)[nH]5)ccc3-4)cc2[nH]1)C(C)C
• InChI: InChI=1S/C46H51F2N7O4/c1-25(2)18-39(56)54-16-6-8-37(54)41-49-22-36(52-41)29-11-14-31-30-13-10-27(19-32(30)45(33(31)20-29)23-46(47,48)24-45)28-12-15-34-35(21-28)51-42(50-34)38-9-7-17-55(38)43(57)40(26(3)4)53-44(58)59-5/h10-15,19-22,25-26,37-38,40H,6-9,16-18,23-24H2,1-5H3,(H,49,52)(H,50,51)(H,53,58)/t37-,38-,40-/m0/s1
• InChIKey: RQOBDZSNIMQLPU-ZHTZQEILSA-N
• XLogP: 9.07
• TPSA: 136.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	803.95
LogP ≤ 5	9.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[6-[1,1-difluoro-7'-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]spiro[cyclobutane-3,9'-fluorene]-2'-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[6-[1,1-difluoro-7'-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]spiro[cyclobutane-3,9'-fluorene]-2'-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 118202339) is methyl N-[(2S)-1-[(2S)-2-[6-[1,1-difluoro-7'-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]spiro[cyclobutane-3,9'-fluorene]-2'-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[6-[1,1-difluoro-7'-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]spiro[cyclobutane-3,9'-fluorene]-2'-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[6-[1,1-difluoro-7'-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]spiro[cyclobutane-3,9'-fluorene]-2'-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc4c(c3)C3(CC(F)(F)C3)c3cc(-c5cnc([C@@H]6CCCN6C(=O)CC(C)C)[nH]5)ccc3-4)cc2[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[6-[1,1-difluoro-7'-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]spiro[cyclobutane-3,9'-fluorene]-2'-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is RQOBDZSNIMQLPU-ZHTZQEILSA-N. The full InChI is InChI=1S/C46H51F2N7O4/c1-25(2)18-39(56)54-16-6-8-37(54)41-49-22-36(52-41)29-11-14-31-30-13-10-27(19-32(30)45(33(31)20-29)23-46(47,48)24-45)28-12-15-34-35(21-28)51-42(50-34)38-9-7-17-55(38)43(57)40(26(3)4)53-44(58)59-5/h10-15,19-22,25-26,37-38,40H,6-9,16-18,23-24H2,1-5H3,(H,49,52)(H,50,51)(H,53,58)/t37-,38-,40-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[6-[1,1-difluoro-7'-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]spiro[cyclobutane-3,9'-fluorene]-2'-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-2-[6-[1,1-difluoro-7'-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]spiro[cyclobutane-3,9'-fluorene]-2'-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 803.95 g/mol, XLogP of 9.07, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[6-[1,1-difluoro-7'-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]spiro[cyclobutane-3,9'-fluorene]-2'-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 118202339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).