methyl N-[(1R)-2-[(2S)-2-[5-[4-[2-[4-(dimethylamino)phenyl]-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;dihydrochloride

C49H55Cl2N9O6 — CID 162674752

IUPACmethyl N-[(1R)-2-[(2S)-2-[5-[4-[2-[4-(dimethylamino)phenyl]-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;dihydrochloride
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(-c3ccc(N(C)C)cc3)c2)[nH]1)C(C)C.Cl.Cl
InChIInChI=1S/C49H53N9O6.2ClH/c1-31(2)42(54-48(61)63-5)46(59)57-26-13-19-41(57)45-51-30-39(53-45)35-21-20-32(38(28-35)33-22-24-37(25-23-33)56(3)4)14-10-11-17-36-29-50-44(52-36)40-18-12-27-58(40)47(60)43(55-49(62)64-6)34-15-8-7-9-16-34;;/h7-9,15-16,20-25,28-31,40-43H,12-13,18-19,26-27H2,1-6H3,(H,50,52)(H,51,53)(H,54,61)(H,55,62);2*1H/t40-,41-,42-,43+;;/m0../s1
InChIKeyVUZGGQLEFRAGSK-RVKOZSAISA-N
MW936.94 g/mol
LogP7.58
Rot. Bonds11

About methyl N-[(1R)-2-[(2S)-2-[5-[4-[2-[4-(dimethylamino)phenyl]-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;dihydrochloride

methyl N-[(1R)-2-[(2S)-2-[5-[4-[2-[4-(dimethylamino)phenyl]-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;dihydrochloride (PubChem CID 162674752) has the molecular formula C49H55Cl2N9O6 and a molecular weight of 936.94 g/mol. Its IUPAC name is methyl N-[(1R)-2-[(2S)-2-[5-[4-[2-[4-(dimethylamino)phenyl]-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;dihydrochloride.

Molecular Properties

Compound Namemethyl N-[(1R)-2-[(2S)-2-[5-[4-[2-[4-(dimethylamino)phenyl]-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;dihydrochloride
PubChem CID162674752
Molecular FormulaC49H55Cl2N9O6
Molecular Weight936.94 g/mol
Exact Mass935.37
IUPAC Namemethyl N-[(1R)-2-[(2S)-2-[5-[4-[2-[4-(dimethylamino)phenyl]-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;dihydrochloride
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(-c3ccc(N(C)C)cc3)c2)[nH]1)C(C)C.Cl.Cl
InChIInChI=1S/C49H53N9O6.2ClH/c1-31(2)42(54-48(61)63-5)46(59)57-26-13-19-41(57)45-51-30-39(53-45)35-21-20-32(38(28-35)33-22-24-37(25-23-33)56(3)4)14-10-11-17-36-29-50-44(52-36)40-18-12-27-58(40)47(60)43(55-49(62)64-6)34-15-8-7-9-16-34;;/h7-9,15-16,20-25,28-31,40-43H,12-13,18-19,26-27H2,1-6H3,(H,50,52)(H,51,53)(H,54,61)(H,55,62);2*1H/t40-,41-,42-,43+;;/m0../s1
InChIKeyVUZGGQLEFRAGSK-RVKOZSAISA-N
XLogP7.58
TPSA177.88 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500936.94
LogP ≤ 57.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl N-[(1R)-2-[(2S)-2-[5-[4-[2-[4-(dimethylamino)phenyl]-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;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(1R)-2-[(2S)-2-[5-[4-[2-[4-(dimethylamino)phenyl]-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;dihydrochloride?
The IUPAC name of methyl N-[(1R)-2-[(2S)-2-[5-[4-[2-[4-(dimethylamino)phenyl]-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;dihydrochloride (CID 162674752) is methyl N-[(1R)-2-[(2S)-2-[5-[4-[2-[4-(dimethylamino)phenyl]-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;dihydrochloride.
What is the SMILES notation for methyl N-[(1R)-2-[(2S)-2-[5-[4-[2-[4-(dimethylamino)phenyl]-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;dihydrochloride?
The canonical SMILES for methyl N-[(1R)-2-[(2S)-2-[5-[4-[2-[4-(dimethylamino)phenyl]-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;dihydrochloride 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(-c3ccc(N(C)C)cc3)c2)[nH]1)C(C)C.Cl.Cl.
What is the InChIKey of methyl N-[(1R)-2-[(2S)-2-[5-[4-[2-[4-(dimethylamino)phenyl]-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;dihydrochloride?
The InChIKey is VUZGGQLEFRAGSK-RVKOZSAISA-N. The full InChI is InChI=1S/C49H53N9O6.2ClH/c1-31(2)42(54-48(61)63-5)46(59)57-26-13-19-41(57)45-51-30-39(53-45)35-21-20-32(38(28-35)33-22-24-37(25-23-33)56(3)4)14-10-11-17-36-29-50-44(52-36)40-18-12-27-58(40)47(60)43(55-49(62)64-6)34-15-8-7-9-16-34;;/h7-9,15-16,20-25,28-31,40-43H,12-13,18-19,26-27H2,1-6H3,(H,50,52)(H,51,53)(H,54,61)(H,55,62);2*1H/t40-,41-,42-,43+;;/m0../s1.
What are the key properties of methyl N-[(1R)-2-[(2S)-2-[5-[4-[2-[4-(dimethylamino)phenyl]-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;dihydrochloride?
methyl N-[(1R)-2-[(2S)-2-[5-[4-[2-[4-(dimethylamino)phenyl]-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;dihydrochloride has a molecular weight of 936.94 g/mol, XLogP of 7.58, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1R)-2-[(2S)-2-[5-[4-[2-[4-(dimethylamino)phenyl]-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;dihydrochloride is sourced from PubChem (CID 162674752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).