methyl N-[(1R)-2-[(2S)-2-[5-[4-[2-(2,3-difluorophenyl)-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]buta-1,3-diynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

C47H46F2N8O6 — CID 146071977

IUPACmethyl N-[(1R)-2-[(2S)-2-[5-[4-[2-(2,3-difluorophenyl)-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]buta-1,3-diynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(C#CC#Cc3cnc([C@@H]4CCCN4C(=O)[C@H](NC(=O)OC)c4ccccc4)[nH]3)c(-c3cccc(F)c3F)c2)[nH]1)C(C)C
InChIInChI=1S/C47H46F2N8O6/c1-28(2)40(54-46(60)62-3)44(58)56-23-12-20-38(56)43-51-27-36(53-43)31-22-21-29(34(25-31)33-17-10-18-35(48)39(33)49)13-8-9-16-32-26-50-42(52-32)37-19-11-24-57(37)45(59)41(55-47(61)63-4)30-14-6-5-7-15-30/h5-7,10,14-15,17-18,21-22,25-28,37-38,40-41H,11-12,19-20,23-24H2,1-4H3,(H,50,52)(H,51,53)(H,54,60)(H,55,61)/t37-,38-,40-,41+/m0/s1
InChIKeyCTJASFNLKKZKMK-QTWSNBRVSA-N
MW856.93 g/mol
LogP6.95
Rot. Bonds10

About methyl N-[(1R)-2-[(2S)-2-[5-[4-[2-(2,3-difluorophenyl)-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]buta-1,3-diynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

methyl N-[(1R)-2-[(2S)-2-[5-[4-[2-(2,3-difluorophenyl)-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]buta-1,3-diynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 146071977) has the molecular formula C47H46F2N8O6 and a molecular weight of 856.93 g/mol. Its IUPAC name is methyl N-[(1R)-2-[(2S)-2-[5-[4-[2-(2,3-difluorophenyl)-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]buta-1,3-diynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1R)-2-[(2S)-2-[5-[4-[2-(2,3-difluorophenyl)-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]buta-1,3-diynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
PubChem CID146071977
Molecular FormulaC47H46F2N8O6
Molecular Weight856.93 g/mol
Exact Mass856.35
IUPAC Namemethyl N-[(1R)-2-[(2S)-2-[5-[4-[2-(2,3-difluorophenyl)-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]buta-1,3-diynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(C#CC#Cc3cnc([C@@H]4CCCN4C(=O)[C@H](NC(=O)OC)c4ccccc4)[nH]3)c(-c3cccc(F)c3F)c2)[nH]1)C(C)C
InChIInChI=1S/C47H46F2N8O6/c1-28(2)40(54-46(60)62-3)44(58)56-23-12-20-38(56)43-51-27-36(53-43)31-22-21-29(34(25-31)33-17-10-18-35(48)39(33)49)13-8-9-16-32-26-50-42(52-32)37-19-11-24-57(37)45(59)41(55-47(61)63-4)30-14-6-5-7-15-30/h5-7,10,14-15,17-18,21-22,25-28,37-38,40-41H,11-12,19-20,23-24H2,1-4H3,(H,50,52)(H,51,53)(H,54,60)(H,55,61)/t37-,38-,40-,41+/m0/s1
InChIKeyCTJASFNLKKZKMK-QTWSNBRVSA-N
XLogP6.95
TPSA174.64 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500856.93
LogP ≤ 56.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl N-[(1R)-2-[(2S)-2-[5-[4-[2-(2,3-difluorophenyl)-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]buta-1,3-diynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1R)-2-[(2S)-2-[5-[4-[2-(2,3-difluorophenyl)-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]buta-1,3-diynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
The IUPAC name of methyl N-[(1R)-2-[(2S)-2-[5-[4-[2-(2,3-difluorophenyl)-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]buta-1,3-diynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 146071977) is methyl N-[(1R)-2-[(2S)-2-[5-[4-[2-(2,3-difluorophenyl)-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]buta-1,3-diynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.
What is the SMILES notation for methyl N-[(1R)-2-[(2S)-2-[5-[4-[2-(2,3-difluorophenyl)-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]buta-1,3-diynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
The canonical SMILES for methyl N-[(1R)-2-[(2S)-2-[5-[4-[2-(2,3-difluorophenyl)-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]buta-1,3-diynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(C#CC#Cc3cnc([C@@H]4CCCN4C(=O)[C@H](NC(=O)OC)c4ccccc4)[nH]3)c(-c3cccc(F)c3F)c2)[nH]1)C(C)C.
What is the InChIKey of methyl N-[(1R)-2-[(2S)-2-[5-[4-[2-(2,3-difluorophenyl)-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]buta-1,3-diynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
The InChIKey is CTJASFNLKKZKMK-QTWSNBRVSA-N. The full InChI is InChI=1S/C47H46F2N8O6/c1-28(2)40(54-46(60)62-3)44(58)56-23-12-20-38(56)43-51-27-36(53-43)31-22-21-29(34(25-31)33-17-10-18-35(48)39(33)49)13-8-9-16-32-26-50-42(52-32)37-19-11-24-57(37)45(59)41(55-47(61)63-4)30-14-6-5-7-15-30/h5-7,10,14-15,17-18,21-22,25-28,37-38,40-41H,11-12,19-20,23-24H2,1-4H3,(H,50,52)(H,51,53)(H,54,60)(H,55,61)/t37-,38-,40-,41+/m0/s1.
What are the key properties of methyl N-[(1R)-2-[(2S)-2-[5-[4-[2-(2,3-difluorophenyl)-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]buta-1,3-diynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
methyl N-[(1R)-2-[(2S)-2-[5-[4-[2-(2,3-difluorophenyl)-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]buta-1,3-diynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 856.93 g/mol, XLogP of 6.95, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1R)-2-[(2S)-2-[5-[4-[2-(2,3-difluorophenyl)-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]buta-1,3-diynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 146071977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).