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

C52H60Cl2N10O6 — CID 162650994

IUPACmethyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-[4-(4-methylpiperazin-1-yl)phenyl]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(N4CCN(C)CC4)cc3)c2)[nH]1)C(C)C.Cl.Cl
InChIInChI=1S/C52H58N10O6.2ClH/c1-34(2)45(57-51(65)67-4)49(63)61-25-12-18-44(61)48-54-33-42(56-48)38-20-19-35(41(31-38)36-21-23-40(24-22-36)60-29-27-59(3)28-30-60)13-9-10-16-39-32-53-47(55-39)43-17-11-26-62(43)50(64)46(58-52(66)68-5)37-14-7-6-8-15-37;;/h6-8,14-15,19-24,31-34,43-46H,11-12,17-18,25-30H2,1-5H3,(H,53,55)(H,54,56)(H,57,65)(H,58,66);2*1H/t43-,44-,45-,46+;;/m0../s1
InChIKeyYGKQELHBAUZPPA-HMIXDJPHSA-N
MW992.02 g/mol
LogP7.27
Rot. Bonds11

About methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-[4-(4-methylpiperazin-1-yl)phenyl]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-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]buta-1,3-diynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;dihydrochloride (PubChem CID 162650994) has the molecular formula C52H60Cl2N10O6 and a molecular weight of 992.02 g/mol. Its IUPAC name is methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-[4-(4-methylpiperazin-1-yl)phenyl]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-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]buta-1,3-diynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;dihydrochloride
PubChem CID162650994
Molecular FormulaC52H60Cl2N10O6
Molecular Weight992.02 g/mol
Exact Mass990.41
IUPAC Namemethyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-[4-(4-methylpiperazin-1-yl)phenyl]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(N4CCN(C)CC4)cc3)c2)[nH]1)C(C)C.Cl.Cl
InChIInChI=1S/C52H58N10O6.2ClH/c1-34(2)45(57-51(65)67-4)49(63)61-25-12-18-44(61)48-54-33-42(56-48)38-20-19-35(41(31-38)36-21-23-40(24-22-36)60-29-27-59(3)28-30-60)13-9-10-16-39-32-53-47(55-39)43-17-11-26-62(43)50(64)46(58-52(66)68-5)37-14-7-6-8-15-37;;/h6-8,14-15,19-24,31-34,43-46H,11-12,17-18,25-30H2,1-5H3,(H,53,55)(H,54,56)(H,57,65)(H,58,66);2*1H/t43-,44-,45-,46+;;/m0../s1
InChIKeyYGKQELHBAUZPPA-HMIXDJPHSA-N
XLogP7.27
TPSA181.12 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500992.02
LogP ≤ 57.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]buta-1,3-diynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;dihydrochloride 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-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-[4-(4-methylpiperazin-1-yl)phenyl]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-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]buta-1,3-diynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;dihydrochloride (CID 162650994) is methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-[4-(4-methylpiperazin-1-yl)phenyl]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-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-[4-(4-methylpiperazin-1-yl)phenyl]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-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-[4-(4-methylpiperazin-1-yl)phenyl]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(N4CCN(C)CC4)cc3)c2)[nH]1)C(C)C.Cl.Cl.
What is the InChIKey of methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]buta-1,3-diynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;dihydrochloride?
The InChIKey is YGKQELHBAUZPPA-HMIXDJPHSA-N. The full InChI is InChI=1S/C52H58N10O6.2ClH/c1-34(2)45(57-51(65)67-4)49(63)61-25-12-18-44(61)48-54-33-42(56-48)38-20-19-35(41(31-38)36-21-23-40(24-22-36)60-29-27-59(3)28-30-60)13-9-10-16-39-32-53-47(55-39)43-17-11-26-62(43)50(64)46(58-52(66)68-5)37-14-7-6-8-15-37;;/h6-8,14-15,19-24,31-34,43-46H,11-12,17-18,25-30H2,1-5H3,(H,53,55)(H,54,56)(H,57,65)(H,58,66);2*1H/t43-,44-,45-,46+;;/m0../s1.
What are the key properties of methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-[4-(4-methylpiperazin-1-yl)phenyl]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-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]buta-1,3-diynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;dihydrochloride has a molecular weight of 992.02 g/mol, XLogP of 7.27, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]buta-1,3-diynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;dihydrochloride is sourced from PubChem (CID 162650994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).