methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-(3,5-difluoro-4-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylphenyl)-5-[6-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C59H68F4N10O6 — CID 58031935

IUPACmethyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-(3,5-difluoro-4-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylphenyl)-5-[6-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2cc(F)c([C@H]3CC[C@H](c4cc5[nH]c([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)nc5cc4F)N3c3cc(F)c(N4CCC5(CCc6ccccc65)CC4)c(F)c3)cc2[nH]1)C(C)C
InChIInChI=1S/C59H68F4N10O6/c1-31(2)50(68-57(76)78-5)55(74)71-21-9-13-48(71)53-64-42-27-35(38(60)29-44(42)66-53)46-15-16-47(73(46)34-25-40(62)52(41(63)26-34)70-23-19-59(20-24-70)18-17-33-11-7-8-12-37(33)59)36-28-43-45(30-39(36)61)67-54(65-43)49-14-10-22-72(49)56(75)51(32(3)4)69-58(77)79-6/h7-8,11-12,25-32,46-51H,9-10,13-24H2,1-6H3,(H,64,66)(H,65,67)(H,68,76)(H,69,77)/t46-,47-,48+,49+,50+,51+/m1/s1
InChIKeyMLCVBPBWWGDNOT-KQTWMWABSA-N
MW1089.25 g/mol
LogP10.65
Rot. Bonds12

About methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-(3,5-difluoro-4-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylphenyl)-5-[6-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-(3,5-difluoro-4-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylphenyl)-5-[6-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 58031935) has the molecular formula C59H68F4N10O6 and a molecular weight of 1089.25 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-(3,5-difluoro-4-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylphenyl)-5-[6-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-(3,5-difluoro-4-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylphenyl)-5-[6-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID58031935
Molecular FormulaC59H68F4N10O6
Molecular Weight1089.25 g/mol
Exact Mass1088.53
IUPAC Namemethyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-(3,5-difluoro-4-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylphenyl)-5-[6-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2cc(F)c([C@H]3CC[C@H](c4cc5[nH]c([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)nc5cc4F)N3c3cc(F)c(N4CCC5(CCc6ccccc65)CC4)c(F)c3)cc2[nH]1)C(C)C
InChIInChI=1S/C59H68F4N10O6/c1-31(2)50(68-57(76)78-5)55(74)71-21-9-13-48(71)53-64-42-27-35(38(60)29-44(42)66-53)46-15-16-47(73(46)34-25-40(62)52(41(63)26-34)70-23-19-59(20-24-70)18-17-33-11-7-8-12-37(33)59)36-28-43-45(30-39(36)61)67-54(65-43)49-14-10-22-72(49)56(75)51(32(3)4)69-58(77)79-6/h7-8,11-12,25-32,46-51H,9-10,13-24H2,1-6H3,(H,64,66)(H,65,67)(H,68,76)(H,69,77)/t46-,47-,48+,49+,50+,51+/m1/s1
InChIKeyMLCVBPBWWGDNOT-KQTWMWABSA-N
XLogP10.65
TPSA181.12 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001089.25
LogP ≤ 510.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-(3,5-difluoro-4-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylphenyl)-5-[6-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-(3,5-difluoro-4-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylphenyl)-5-[6-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-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-[(2R,5R)-1-(3,5-difluoro-4-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylphenyl)-5-[6-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 58031935) is methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-(3,5-difluoro-4-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylphenyl)-5-[6-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-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-[(2R,5R)-1-(3,5-difluoro-4-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylphenyl)-5-[6-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-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-[(2R,5R)-1-(3,5-difluoro-4-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylphenyl)-5-[6-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-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]1c1nc2cc(F)c([C@H]3CC[C@H](c4cc5[nH]c([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)nc5cc4F)N3c3cc(F)c(N4CCC5(CCc6ccccc65)CC4)c(F)c3)cc2[nH]1)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-(3,5-difluoro-4-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylphenyl)-5-[6-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is MLCVBPBWWGDNOT-KQTWMWABSA-N. The full InChI is InChI=1S/C59H68F4N10O6/c1-31(2)50(68-57(76)78-5)55(74)71-21-9-13-48(71)53-64-42-27-35(38(60)29-44(42)66-53)46-15-16-47(73(46)34-25-40(62)52(41(63)26-34)70-23-19-59(20-24-70)18-17-33-11-7-8-12-37(33)59)36-28-43-45(30-39(36)61)67-54(65-43)49-14-10-22-72(49)56(75)51(32(3)4)69-58(77)79-6/h7-8,11-12,25-32,46-51H,9-10,13-24H2,1-6H3,(H,64,66)(H,65,67)(H,68,76)(H,69,77)/t46-,47-,48+,49+,50+,51+/m1/s1.
What are the key properties of methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-(3,5-difluoro-4-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylphenyl)-5-[6-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-(3,5-difluoro-4-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylphenyl)-5-[6-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 1089.25 g/mol, XLogP of 10.65, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-(3,5-difluoro-4-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylphenyl)-5-[6-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 58031935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).