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

C50H50F2N8O6 — CID 67682404

IUPACmethyl N-[(1R)-2-[(1R,3S,4S)-3-[6-[9,9-difluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)C(F)(F)c2cc(-c4ccc5nc([C@@H]6[C@H]7CC[C@H](C7)N6C(=O)[C@H](NC(=O)OC)c6ccccc6)[nH]c5c4)ccc2-3)[nH]1)C(C)C
InChIInChI=1S/C50H50F2N8O6/c1-26(2)41(57-48(63)65-3)46(61)59-20-8-11-40(59)44-53-25-39(56-44)30-14-18-34-33-17-13-28(22-35(33)50(51,52)36(34)23-30)29-15-19-37-38(24-29)55-45(54-37)43-31-12-16-32(21-31)60(43)47(62)42(58-49(64)66-4)27-9-6-5-7-10-27/h5-7,9-10,13-15,17-19,22-26,31-32,40-43H,8,11-12,16,20-21H2,1-4H3,(H,53,56)(H,54,55)(H,57,63)(H,58,64)/t31-,32+,40-,41-,42+,43-/m0/s1
InChIKeyVDJPYIGDCJTXMK-FCUBXWPYSA-N
MW897.00 g/mol
LogP8.93
Rot. Bonds10

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

methyl N-[(1R)-2-[(1R,3S,4S)-3-[6-[9,9-difluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 67682404) has the molecular formula C50H50F2N8O6 and a molecular weight of 897.00 g/mol. Its IUPAC name is methyl N-[(1R)-2-[(1R,3S,4S)-3-[6-[9,9-difluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1R)-2-[(1R,3S,4S)-3-[6-[9,9-difluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl]carbamate
PubChem CID67682404
Molecular FormulaC50H50F2N8O6
Molecular Weight897.00 g/mol
Exact Mass896.38
IUPAC Namemethyl N-[(1R)-2-[(1R,3S,4S)-3-[6-[9,9-difluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)C(F)(F)c2cc(-c4ccc5nc([C@@H]6[C@H]7CC[C@H](C7)N6C(=O)[C@H](NC(=O)OC)c6ccccc6)[nH]c5c4)ccc2-3)[nH]1)C(C)C
InChIInChI=1S/C50H50F2N8O6/c1-26(2)41(57-48(63)65-3)46(61)59-20-8-11-40(59)44-53-25-39(56-44)30-14-18-34-33-17-13-28(22-35(33)50(51,52)36(34)23-30)29-15-19-37-38(24-29)55-45(54-37)43-31-12-16-32(21-31)60(43)47(62)42(58-49(64)66-4)27-9-6-5-7-10-27/h5-7,9-10,13-15,17-19,22-26,31-32,40-43H,8,11-12,16,20-21H2,1-4H3,(H,53,56)(H,54,55)(H,57,63)(H,58,64)/t31-,32+,40-,41-,42+,43-/m0/s1
InChIKeyVDJPYIGDCJTXMK-FCUBXWPYSA-N
XLogP8.93
TPSA174.64 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500897.00
LogP ≤ 58.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze methyl N-[(1R)-2-[(1R,3S,4S)-3-[6-[9,9-difluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(1R)-2-[(1R,3S,4S)-3-[6-[9,9-difluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl]carbamate?
The IUPAC name of methyl N-[(1R)-2-[(1R,3S,4S)-3-[6-[9,9-difluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl]carbamate (CID 67682404) is methyl N-[(1R)-2-[(1R,3S,4S)-3-[6-[9,9-difluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl]carbamate.
What is the SMILES notation for methyl N-[(1R)-2-[(1R,3S,4S)-3-[6-[9,9-difluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl]carbamate?
The canonical SMILES for methyl N-[(1R)-2-[(1R,3S,4S)-3-[6-[9,9-difluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)C(F)(F)c2cc(-c4ccc5nc([C@@H]6[C@H]7CC[C@H](C7)N6C(=O)[C@H](NC(=O)OC)c6ccccc6)[nH]c5c4)ccc2-3)[nH]1)C(C)C.
What is the InChIKey of methyl N-[(1R)-2-[(1R,3S,4S)-3-[6-[9,9-difluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl]carbamate?
The InChIKey is VDJPYIGDCJTXMK-FCUBXWPYSA-N. The full InChI is InChI=1S/C50H50F2N8O6/c1-26(2)41(57-48(63)65-3)46(61)59-20-8-11-40(59)44-53-25-39(56-44)30-14-18-34-33-17-13-28(22-35(33)50(51,52)36(34)23-30)29-15-19-37-38(24-29)55-45(54-37)43-31-12-16-32(21-31)60(43)47(62)42(58-49(64)66-4)27-9-6-5-7-10-27/h5-7,9-10,13-15,17-19,22-26,31-32,40-43H,8,11-12,16,20-21H2,1-4H3,(H,53,56)(H,54,55)(H,57,63)(H,58,64)/t31-,32+,40-,41-,42+,43-/m0/s1.
What are the key properties of methyl N-[(1R)-2-[(1R,3S,4S)-3-[6-[9,9-difluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl]carbamate?
methyl N-[(1R)-2-[(1R,3S,4S)-3-[6-[9,9-difluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 897.00 g/mol, XLogP of 8.93, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1R)-2-[(1R,3S,4S)-3-[6-[9,9-difluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 67682404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).