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

C52H58N10O6 — CID 126670237

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
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
InChIInChI=1S/C52H58N10O6/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)/t43-,44-,45-,46+/m0/s1
InChIKeyAVZVGHWQXXJJLT-QVXITYKDSA-N
MW919.10 g/mol
LogP6.43
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

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 (PubChem CID 126670237) has the molecular formula C52H58N10O6 and a molecular weight of 919.10 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.

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
PubChem CID126670237
Molecular FormulaC52H58N10O6
Molecular Weight919.10 g/mol
Exact Mass918.45
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
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
InChIInChI=1S/C52H58N10O6/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)/t43-,44-,45-,46+/m0/s1
InChIKeyAVZVGHWQXXJJLT-QVXITYKDSA-N
XLogP6.43
TPSA181.12 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500919.10
LogP ≤ 56.43
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 with MolForge

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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?
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 (CID 126670237) 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.
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?
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 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.
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?
The InChIKey is AVZVGHWQXXJJLT-QVXITYKDSA-N. The full InChI is InChI=1S/C52H58N10O6/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)/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?
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 has a molecular weight of 919.10 g/mol, XLogP of 6.43, 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 is sourced from PubChem (CID 126670237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).