methyl N-[(1R)-2-[(8S)-8-[6-[9,9-difluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxo-1-phenylethyl]carbamate

C52H52F2N8O9 — CID 86708767

IUPACmethyl N-[(1R)-2-[(8S)-8-[6-[9,9-difluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-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]6CC7(CN6C(=O)[C@H](NC(=O)OC)c6ccccc6)OCCO7)[nH]c5c4)ccc2-3)[nH]1)C1CCOCC1
InChIInChI=1S/C52H52F2N8O9/c1-67-49(65)59-43(29-7-4-3-5-8-29)48(64)62-28-51(70-21-22-71-51)26-42(62)46-56-38-15-12-32(25-39(38)57-46)31-10-13-34-35-14-11-33(24-37(35)52(53,54)36(34)23-31)40-27-55-45(58-40)41-9-6-18-61(41)47(63)44(60-50(66)68-2)30-16-19-69-20-17-30/h3-5,7-8,10-15,23-25,27,30,41-44H,6,9,16-22,26,28H2,1-2H3,(H,55,58)(H,56,57)(H,59,65)(H,60,66)/t41-,42-,43+,44-/m0/s1
InChIKeyUKFIFLJWONDNCI-DFKCWAMCSA-N
MW971.03 g/mol
LogP7.67
Rot. Bonds10

About methyl N-[(1R)-2-[(8S)-8-[6-[9,9-difluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxo-1-phenylethyl]carbamate

methyl N-[(1R)-2-[(8S)-8-[6-[9,9-difluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 86708767) has the molecular formula C52H52F2N8O9 and a molecular weight of 971.03 g/mol. Its IUPAC name is methyl N-[(1R)-2-[(8S)-8-[6-[9,9-difluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1R)-2-[(8S)-8-[6-[9,9-difluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxo-1-phenylethyl]carbamate
PubChem CID86708767
Molecular FormulaC52H52F2N8O9
Molecular Weight971.03 g/mol
Exact Mass970.38
IUPAC Namemethyl N-[(1R)-2-[(8S)-8-[6-[9,9-difluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-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]6CC7(CN6C(=O)[C@H](NC(=O)OC)c6ccccc6)OCCO7)[nH]c5c4)ccc2-3)[nH]1)C1CCOCC1
InChIInChI=1S/C52H52F2N8O9/c1-67-49(65)59-43(29-7-4-3-5-8-29)48(64)62-28-51(70-21-22-71-51)26-42(62)46-56-38-15-12-32(25-39(38)57-46)31-10-13-34-35-14-11-33(24-37(35)52(53,54)36(34)23-31)40-27-55-45(58-40)41-9-6-18-61(41)47(63)44(60-50(66)68-2)30-16-19-69-20-17-30/h3-5,7-8,10-15,23-25,27,30,41-44H,6,9,16-22,26,28H2,1-2H3,(H,55,58)(H,56,57)(H,59,65)(H,60,66)/t41-,42-,43+,44-/m0/s1
InChIKeyUKFIFLJWONDNCI-DFKCWAMCSA-N
XLogP7.67
TPSA202.33 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500971.03
LogP ≤ 57.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze methyl N-[(1R)-2-[(8S)-8-[6-[9,9-difluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-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-[(8S)-8-[6-[9,9-difluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxo-1-phenylethyl]carbamate?
The IUPAC name of methyl N-[(1R)-2-[(8S)-8-[6-[9,9-difluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxo-1-phenylethyl]carbamate (CID 86708767) is methyl N-[(1R)-2-[(8S)-8-[6-[9,9-difluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxo-1-phenylethyl]carbamate.
What is the SMILES notation for methyl N-[(1R)-2-[(8S)-8-[6-[9,9-difluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxo-1-phenylethyl]carbamate?
The canonical SMILES for methyl N-[(1R)-2-[(8S)-8-[6-[9,9-difluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-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]6CC7(CN6C(=O)[C@H](NC(=O)OC)c6ccccc6)OCCO7)[nH]c5c4)ccc2-3)[nH]1)C1CCOCC1.
What is the InChIKey of methyl N-[(1R)-2-[(8S)-8-[6-[9,9-difluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxo-1-phenylethyl]carbamate?
The InChIKey is UKFIFLJWONDNCI-DFKCWAMCSA-N. The full InChI is InChI=1S/C52H52F2N8O9/c1-67-49(65)59-43(29-7-4-3-5-8-29)48(64)62-28-51(70-21-22-71-51)26-42(62)46-56-38-15-12-32(25-39(38)57-46)31-10-13-34-35-14-11-33(24-37(35)52(53,54)36(34)23-31)40-27-55-45(58-40)41-9-6-18-61(41)47(63)44(60-50(66)68-2)30-16-19-69-20-17-30/h3-5,7-8,10-15,23-25,27,30,41-44H,6,9,16-22,26,28H2,1-2H3,(H,55,58)(H,56,57)(H,59,65)(H,60,66)/t41-,42-,43+,44-/m0/s1.
What are the key properties of methyl N-[(1R)-2-[(8S)-8-[6-[9,9-difluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxo-1-phenylethyl]carbamate?
methyl N-[(1R)-2-[(8S)-8-[6-[9,9-difluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 971.03 g/mol, XLogP of 7.67, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1R)-2-[(8S)-8-[6-[9,9-difluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 86708767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).