methyl N-[2-[2-[[4-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]carbamoyl]pyrrolidine-1-carbonyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate

C46H52N8O8 — CID 78132245

IUPACmethyl N-[2-[2-[[4-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]carbamoyl]pyrrolidine-1-carbonyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate
SMILESCOC(=O)NC1CCc2cccc3c2N(C1=O)C(C(=O)N1CCCC1C(=O)Nc1ccc(-c2ccc(-c4cnc(C5CCCN5C(=O)C(NC(=O)OC)C(C)C)[nH]4)cc2)cc1)C3
InChIInChI=1S/C46H52N8O8/c1-26(2)38(51-46(60)62-4)44(58)52-22-6-10-35(52)40-47-25-34(49-40)29-14-12-27(13-15-29)28-16-19-32(20-17-28)48-41(55)36-11-7-23-53(36)43(57)37-24-31-9-5-8-30-18-21-33(50-45(59)61-3)42(56)54(37)39(30)31/h5,8-9,12-17,19-20,25-26,33,35-38H,6-7,10-11,18,21-24H2,1-4H3,(H,47,49)(H,48,55)(H,50,59)(H,51,60)
InChIKeyQAHWEJUURGCSGO-UHFFFAOYSA-N
MW844.97 g/mol
LogP5.35
Rot. Bonds10

About methyl N-[2-[2-[[4-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]carbamoyl]pyrrolidine-1-carbonyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate

methyl N-[2-[2-[[4-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]carbamoyl]pyrrolidine-1-carbonyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate (PubChem CID 78132245) has the molecular formula C46H52N8O8 and a molecular weight of 844.97 g/mol. Its IUPAC name is methyl N-[2-[2-[[4-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]carbamoyl]pyrrolidine-1-carbonyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-[2-[[4-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]carbamoyl]pyrrolidine-1-carbonyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate
PubChem CID78132245
Molecular FormulaC46H52N8O8
Molecular Weight844.97 g/mol
Exact Mass844.39
IUPAC Namemethyl N-[2-[2-[[4-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]carbamoyl]pyrrolidine-1-carbonyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate
SMILESCOC(=O)NC1CCc2cccc3c2N(C1=O)C(C(=O)N1CCCC1C(=O)Nc1ccc(-c2ccc(-c4cnc(C5CCCN5C(=O)C(NC(=O)OC)C(C)C)[nH]4)cc2)cc1)C3
InChIInChI=1S/C46H52N8O8/c1-26(2)38(51-46(60)62-4)44(58)52-22-6-10-35(52)40-47-25-34(49-40)29-14-12-27(13-15-29)28-16-19-32(20-17-28)48-41(55)36-11-7-23-53(36)43(57)37-24-31-9-5-8-30-18-21-33(50-45(59)61-3)42(56)54(37)39(30)31/h5,8-9,12-17,19-20,25-26,33,35-38H,6-7,10-11,18,21-24H2,1-4H3,(H,47,49)(H,48,55)(H,50,59)(H,51,60)
InChIKeyQAHWEJUURGCSGO-UHFFFAOYSA-N
XLogP5.35
TPSA195.37 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500844.97
LogP ≤ 55.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze methyl N-[2-[2-[[4-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]carbamoyl]pyrrolidine-1-carbonyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate with MolForge

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Related Compounds

methyl N-[(2S,11S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate
CID 70663738
methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[[(2S)-1-[(4S,7S)-7-(methoxycarbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 71609975
methyl N-[(2S,11S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]phenyl]-1H-imidazol-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate
CID 66555683
methyl N-[(2S,11S)-6-bromo-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate
CID 66556019
methyl N-[(2S,11S)-9-hydroxy-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-11-yl]carbamate
CID 66556186
methyl N-[(2S)-3-methoxy-1-[(2S)-2-[5-[4-[4-[2-[(2S,11S)-11-(methoxycarbonylamino)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 66556864
[2-[2-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinoxalin-6-yl]-2-oxoethyl] (2S,11S)-11-(methoxycarbonylamino)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylate
CID 70664225
methyl N-[(2S,11S)-2-[5-[4-[4-[2-[(2S,4R)-4-cyano-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate
CID 66556685
methyl N-[(2S,11S)-2-[5-[4-[4-[2-[(2S,4S)-4-cyano-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate
CID 66556684
[(2S,11S)-2-[5-[2-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]pyrimidin-5-yl]-1H-imidazol-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamic acid
CID 123321284
methyl N-[1-[(2S)-2-[5-[4-[1-(4-tert-butylphenyl)-5-[4-[[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 175283999
methyl N-[1-[2-[5-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 130370614

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[2-[[4-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]carbamoyl]pyrrolidine-1-carbonyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate?
The IUPAC name of methyl N-[2-[2-[[4-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]carbamoyl]pyrrolidine-1-carbonyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate (CID 78132245) is methyl N-[2-[2-[[4-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]carbamoyl]pyrrolidine-1-carbonyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate.
What is the SMILES notation for methyl N-[2-[2-[[4-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]carbamoyl]pyrrolidine-1-carbonyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate?
The canonical SMILES for methyl N-[2-[2-[[4-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]carbamoyl]pyrrolidine-1-carbonyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate is COC(=O)NC1CCc2cccc3c2N(C1=O)C(C(=O)N1CCCC1C(=O)Nc1ccc(-c2ccc(-c4cnc(C5CCCN5C(=O)C(NC(=O)OC)C(C)C)[nH]4)cc2)cc1)C3.
What is the InChIKey of methyl N-[2-[2-[[4-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]carbamoyl]pyrrolidine-1-carbonyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate?
The InChIKey is QAHWEJUURGCSGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H52N8O8/c1-26(2)38(51-46(60)62-4)44(58)52-22-6-10-35(52)40-47-25-34(49-40)29-14-12-27(13-15-29)28-16-19-32(20-17-28)48-41(55)36-11-7-23-53(36)43(57)37-24-31-9-5-8-30-18-21-33(50-45(59)61-3)42(56)54(37)39(30)31/h5,8-9,12-17,19-20,25-26,33,35-38H,6-7,10-11,18,21-24H2,1-4H3,(H,47,49)(H,48,55)(H,50,59)(H,51,60).
What are the key properties of methyl N-[2-[2-[[4-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]carbamoyl]pyrrolidine-1-carbonyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate?
methyl N-[2-[2-[[4-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]carbamoyl]pyrrolidine-1-carbonyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate has a molecular weight of 844.97 g/mol, XLogP of 5.35, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[2-[[4-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]carbamoyl]pyrrolidine-1-carbonyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate is sourced from PubChem (CID 78132245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).