methyl N-[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 87945800

IUPACmethyl N-[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)NC(C(=O)N1CC2(C[C@H]1c1nc3ccc(-c4ccc5c(c4)C(F)(F)c4cc(-c6cnc([C@@H]7CCCN7C(=O)[C@@H](NC(=O)OC)C7CCOCC7)[nH]6)ccc4-5)cc3[nH]1)OCCO2)c1ccccc1
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-BVWRUUCESA-N
MW971.03 g/mol
LogP7.67
Rot. Bonds10

About methyl N-[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-[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 87945800) has the molecular formula C52H52F2N8O9 and a molecular weight of 971.03 g/mol. Its IUPAC name is methyl N-[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-[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 CID87945800
Molecular FormulaC52H52F2N8O9
Molecular Weight971.03 g/mol
Exact Mass970.38
IUPAC Namemethyl N-[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)NC(C(=O)N1CC2(C[C@H]1c1nc3ccc(-c4ccc5c(c4)C(F)(F)c4cc(-c6cnc([C@@H]7CCCN7C(=O)[C@@H](NC(=O)OC)C7CCOCC7)[nH]6)ccc4-5)cc3[nH]1)OCCO2)c1ccccc1
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-BVWRUUCESA-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-[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-[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-[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 87945800) is methyl N-[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-[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-[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)NC(C(=O)N1CC2(C[C@H]1c1nc3ccc(-c4ccc5c(c4)C(F)(F)c4cc(-c6cnc([C@@H]7CCCN7C(=O)[C@@H](NC(=O)OC)C7CCOCC7)[nH]6)ccc4-5)cc3[nH]1)OCCO2)c1ccccc1.
What is the InChIKey of methyl N-[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-BVWRUUCESA-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-[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-[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-[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 87945800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).