methyl N-[2-[2-[4-[2-[2-fluoro-4-[2-[4-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-[4-[2-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-3-yl]-1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

C90H93FN16O14 — CID 123235285

IUPACmethyl N-[2-[2-[4-[2-[2-fluoro-4-[2-[4-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-[4-[2-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-3-yl]-1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
SMILESCOC(=O)NC(C(=O)N1CCCC1c1nc(-c2ccc3oc(-c4ccc(-c5c[nH]c(C6CC(C7CC(c8nc(-c9ccc%10oc(-c%11ccc(-c%12c[nH]c(C%13CCCN%13C(=O)C(NC(=O)OC)C(C)C)n%12)cc%11)cc%10c9)c[nH]8)N(C(=O)C(NC(=O)OC)C(C)C)C7)CN6C(=O)C(NC(=O)OC)c6ccccc6)n5)cc4F)cc3c2)c[nH]1)c1ccccc1
InChIInChI=1S/C90H93FN16O14/c1-48(2)75(100-87(112)116-5)83(108)104-33-15-21-67(104)79-92-42-63(96-79)50-23-25-51(26-24-50)73-40-57-35-54(28-31-71(57)120-73)65-44-94-81(98-65)69-38-59(46-106(69)84(109)76(49(3)4)101-88(113)117-6)60-39-70(107(47-60)86(111)78(103-90(115)119-8)53-19-13-10-14-20-53)82-95-45-66(99-82)56-27-30-61(62(91)37-56)74-41-58-36-55(29-32-72(58)121-74)64-43-93-80(97-64)68-22-16-34-105(68)85(110)77(102-89(114)118-7)52-17-11-9-12-18-52/h9-14,17-20,23-32,35-37,40-45,48-49,59-60,67-70,75-78H,15-16,21-22,33-34,38-39,46-47H2,1-8H3,(H,92,96)(H,93,97)(H,94,98)(H,95,99)(H,100,112)(H,101,113)(H,102,114)(H,103,115)
InChIKeyZJCZTINWIZHMKT-UHFFFAOYSA-N
MW1641.83 g/mol
LogP14.97
Rot. Bonds23

About methyl N-[2-[2-[4-[2-[2-fluoro-4-[2-[4-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-[4-[2-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-3-yl]-1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

methyl N-[2-[2-[4-[2-[2-fluoro-4-[2-[4-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-[4-[2-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-3-yl]-1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 123235285) has the molecular formula C90H93FN16O14 and a molecular weight of 1641.83 g/mol. Its IUPAC name is methyl N-[2-[2-[4-[2-[2-fluoro-4-[2-[4-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-[4-[2-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-3-yl]-1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-[2-[4-[2-[2-fluoro-4-[2-[4-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-[4-[2-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-3-yl]-1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
PubChem CID123235285
Molecular FormulaC90H93FN16O14
Molecular Weight1641.83 g/mol
Exact Mass1640.70
IUPAC Namemethyl N-[2-[2-[4-[2-[2-fluoro-4-[2-[4-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-[4-[2-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-3-yl]-1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
SMILESCOC(=O)NC(C(=O)N1CCCC1c1nc(-c2ccc3oc(-c4ccc(-c5c[nH]c(C6CC(C7CC(c8nc(-c9ccc%10oc(-c%11ccc(-c%12c[nH]c(C%13CCCN%13C(=O)C(NC(=O)OC)C(C)C)n%12)cc%11)cc%10c9)c[nH]8)N(C(=O)C(NC(=O)OC)C(C)C)C7)CN6C(=O)C(NC(=O)OC)c6ccccc6)n5)cc4F)cc3c2)c[nH]1)c1ccccc1
InChIInChI=1S/C90H93FN16O14/c1-48(2)75(100-87(112)116-5)83(108)104-33-15-21-67(104)79-92-42-63(96-79)50-23-25-51(26-24-50)73-40-57-35-54(28-31-71(57)120-73)65-44-94-81(98-65)69-38-59(46-106(69)84(109)76(49(3)4)101-88(113)117-6)60-39-70(107(47-60)86(111)78(103-90(115)119-8)53-19-13-10-14-20-53)82-95-45-66(99-82)56-27-30-61(62(91)37-56)74-41-58-36-55(29-32-72(58)121-74)64-43-93-80(97-64)68-22-16-34-105(68)85(110)77(102-89(114)118-7)52-17-11-9-12-18-52/h9-14,17-20,23-32,35-37,40-45,48-49,59-60,67-70,75-78H,15-16,21-22,33-34,38-39,46-47H2,1-8H3,(H,92,96)(H,93,97)(H,94,98)(H,95,99)(H,100,112)(H,101,113)(H,102,114)(H,103,115)
InChIKeyZJCZTINWIZHMKT-UHFFFAOYSA-N
XLogP14.97
TPSA375.56 Ų
H-Bond Donors8
H-Bond Acceptors18
Rotatable Bonds23
Heavy Atoms121
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001641.83
LogP ≤ 514.97
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl N-[2-[2-[4-[2-[2-fluoro-4-[2-[4-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-[4-[2-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-3-yl]-1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate with MolForge

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Related Compounds

Velpatasvir
CID 67683363
methyl N-[(2S)-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9-oxoxanthen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 46932230
methyl N-[(1S)-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9,9-dimethyl-xanthen-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
CID 46932231
methyl N-[(1S)-1-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
CID 49779868
methyl N-[(1S)-1-[(2S,4S)-2-[4-[4-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]-4-methyl-pyrrolidin-2-yl]-1,3-benzoxazol-6-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methyl-pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
CID 53482405
methyl N-[(1S)-1-[(2S,4S)-2-[4-[4-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]-4-methyl-pyrrolidin-2-yl]-1,3-benzoxazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methyl-pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
CID 53482508
methyl N-[(1S)-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-5,6-dihydrobenzo[b][1]benzoxepin-8-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
CID 56961998
methyl N-[(1S)-1-[(2S)-2-[5-[6'-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]spiro[cyclopropane-1,9'-xanthene]-2'-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
CID 56962051
methyl N-[(1S)-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9H-xanthen-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
CID 57339487
methyl N-[(1S)-1-[(2S)-2-[5-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzofuran-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
CID 59610884
methyl N-[(2S)-1-[(2S)-2-[5-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8,14-dioxatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-12-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 66556709
methyl N-[(1R)-2-[(2S,4S)-2-[5-[6-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 67681739

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[2-[4-[2-[2-fluoro-4-[2-[4-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-[4-[2-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-3-yl]-1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
The IUPAC name of methyl N-[2-[2-[4-[2-[2-fluoro-4-[2-[4-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-[4-[2-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-3-yl]-1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 123235285) is methyl N-[2-[2-[4-[2-[2-fluoro-4-[2-[4-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-[4-[2-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-3-yl]-1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.
What is the SMILES notation for methyl N-[2-[2-[4-[2-[2-fluoro-4-[2-[4-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-[4-[2-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-3-yl]-1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
The canonical SMILES for methyl N-[2-[2-[4-[2-[2-fluoro-4-[2-[4-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-[4-[2-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-3-yl]-1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is COC(=O)NC(C(=O)N1CCCC1c1nc(-c2ccc3oc(-c4ccc(-c5c[nH]c(C6CC(C7CC(c8nc(-c9ccc%10oc(-c%11ccc(-c%12c[nH]c(C%13CCCN%13C(=O)C(NC(=O)OC)C(C)C)n%12)cc%11)cc%10c9)c[nH]8)N(C(=O)C(NC(=O)OC)C(C)C)C7)CN6C(=O)C(NC(=O)OC)c6ccccc6)n5)cc4F)cc3c2)c[nH]1)c1ccccc1.
What is the InChIKey of methyl N-[2-[2-[4-[2-[2-fluoro-4-[2-[4-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-[4-[2-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-3-yl]-1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
The InChIKey is ZJCZTINWIZHMKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H93FN16O14/c1-48(2)75(100-87(112)116-5)83(108)104-33-15-21-67(104)79-92-42-63(96-79)50-23-25-51(26-24-50)73-40-57-35-54(28-31-71(57)120-73)65-44-94-81(98-65)69-38-59(46-106(69)84(109)76(49(3)4)101-88(113)117-6)60-39-70(107(47-60)86(111)78(103-90(115)119-8)53-19-13-10-14-20-53)82-95-45-66(99-82)56-27-30-61(62(91)37-56)74-41-58-36-55(29-32-72(58)121-74)64-43-93-80(97-64)68-22-16-34-105(68)85(110)77(102-89(114)118-7)52-17-11-9-12-18-52/h9-14,17-20,23-32,35-37,40-45,48-49,59-60,67-70,75-78H,15-16,21-22,33-34,38-39,46-47H2,1-8H3,(H,92,96)(H,93,97)(H,94,98)(H,95,99)(H,100,112)(H,101,113)(H,102,114)(H,103,115).
What are the key properties of methyl N-[2-[2-[4-[2-[2-fluoro-4-[2-[4-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-[4-[2-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-3-yl]-1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
methyl N-[2-[2-[4-[2-[2-fluoro-4-[2-[4-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-[4-[2-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-3-yl]-1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 1641.83 g/mol, XLogP of 14.97, 23 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[2-[4-[2-[2-fluoro-4-[2-[4-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-[4-[2-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-3-yl]-1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 123235285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).