methyl N-[(2S)-1-[2-[5-[9,9-difluoro-7-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C45H50F2N8O6 — CID 86576975

IUPACmethyl N-[(2S)-1-[2-[5-[9,9-difluoro-7-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCCC1c1ncc(-c2ccc3c(c2)C(F)(F)c2cc(-c4ccc5nc(C6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)ccc2-3)[nH]1)C(C)C
InChIInChI=1S/C45H50F2N8O6/c1-23(2)37(52-43(58)60-5)41(56)54-17-7-9-35(54)39-48-22-34(51-39)27-12-15-29-28-14-11-25(19-30(28)45(46,47)31(29)20-27)26-13-16-32-33(21-26)50-40(49-32)36-10-8-18-55(36)42(57)38(24(3)4)53-44(59)61-6/h11-16,19-24,35-38H,7-10,17-18H2,1-6H3,(H,48,51)(H,49,50)(H,52,58)(H,53,59)/t35?,36?,37-,38-/m0/s1
InChIKeyUUGNNLRQUGRMPD-SKYZXBIZSA-N
MW836.94 g/mol
LogP7.83
Rot. Bonds10

About methyl N-[(2S)-1-[2-[5-[9,9-difluoro-7-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[2-[5-[9,9-difluoro-7-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 86576975) has the molecular formula C45H50F2N8O6 and a molecular weight of 836.94 g/mol. Its IUPAC name is methyl N-[(2S)-1-[2-[5-[9,9-difluoro-7-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[2-[5-[9,9-difluoro-7-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID86576975
Molecular FormulaC45H50F2N8O6
Molecular Weight836.94 g/mol
Exact Mass836.38
IUPAC Namemethyl N-[(2S)-1-[2-[5-[9,9-difluoro-7-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCCC1c1ncc(-c2ccc3c(c2)C(F)(F)c2cc(-c4ccc5nc(C6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)ccc2-3)[nH]1)C(C)C
InChIInChI=1S/C45H50F2N8O6/c1-23(2)37(52-43(58)60-5)41(56)54-17-7-9-35(54)39-48-22-34(51-39)27-12-15-29-28-14-11-25(19-30(28)45(46,47)31(29)20-27)26-13-16-32-33(21-26)50-40(49-32)36-10-8-18-55(36)42(57)38(24(3)4)53-44(59)61-6/h11-16,19-24,35-38H,7-10,17-18H2,1-6H3,(H,48,51)(H,49,50)(H,52,58)(H,53,59)/t35?,36?,37-,38-/m0/s1
InChIKeyUUGNNLRQUGRMPD-SKYZXBIZSA-N
XLogP7.83
TPSA174.64 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500836.94
LogP ≤ 57.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze methyl N-[(2S)-1-[2-[5-[9,9-difluoro-7-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

Ledipasvir
CID 67505836
Daclatasvir
CID 25154714
Ravidasvir
CID 52918888
Daclatasvir Dihydrochloride
CID 25154713
Samatasvir
CID 58310140
C,C'-Dimethyl N,N'-(tricyclo(8.2.2.24,7)hexadeca-4,6,10,12,13,15-hexaene-5,11-diylbis(1H-benzimidazole-6,2-diyl((2S,3aS,7aS)-octahydro-1H-indole-2,1-diyl)((1S)-1-(1-methylethyl)-2-oxo-2,1-ethanediyl)))bis(carbamate)
CID 71474517
Mk-8325
CID 126480214
methyl N-[(1S)-1-[(2S)-2-[5-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9-oxo-fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
CID 44155044
methyl N-[(1S)-1-[(2S)-2-[5-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]pyrrolidin-2-yl]-1H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
CID 46234211
methyl N-[(1S)-1-[(2S)-2-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]pyrrolidin-2-yl]-1H-benzimidazol-5-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
CID 46892884
methyl N-[(2S)-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 46893797
methyl N-[(2S)-1-[(2S)-2-[5-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenazin-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 46909538

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[2-[5-[9,9-difluoro-7-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[2-[5-[9,9-difluoro-7-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 86576975) is methyl N-[(2S)-1-[2-[5-[9,9-difluoro-7-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[2-[5-[9,9-difluoro-7-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[2-[5-[9,9-difluoro-7-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCCC1c1ncc(-c2ccc3c(c2)C(F)(F)c2cc(-c4ccc5nc(C6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)ccc2-3)[nH]1)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-[2-[5-[9,9-difluoro-7-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is UUGNNLRQUGRMPD-SKYZXBIZSA-N. The full InChI is InChI=1S/C45H50F2N8O6/c1-23(2)37(52-43(58)60-5)41(56)54-17-7-9-35(54)39-48-22-34(51-39)27-12-15-29-28-14-11-25(19-30(28)45(46,47)31(29)20-27)26-13-16-32-33(21-26)50-40(49-32)36-10-8-18-55(36)42(57)38(24(3)4)53-44(59)61-6/h11-16,19-24,35-38H,7-10,17-18H2,1-6H3,(H,48,51)(H,49,50)(H,52,58)(H,53,59)/t35?,36?,37-,38-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[2-[5-[9,9-difluoro-7-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[2-[5-[9,9-difluoro-7-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 836.94 g/mol, XLogP of 7.83, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[2-[5-[9,9-difluoro-7-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 86576975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).