methyl N-[(2S)-1-[(2S)-2-[6-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]cinnolin-7-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C44H50N10O6 — CID 54762154

IUPACmethyl N-[(2S)-1-[(2S)-2-[6-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]cinnolin-7-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc4cc(-c5ccc6nc([C@@H]7CCCN7C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c6c5)nnc4c3)cc2[nH]1)C(C)C
InChIInChI=1S/C44H50N10O6/c1-23(2)37(49-43(57)59-5)41(55)53-17-7-9-35(53)39-45-29-15-13-26(20-33(29)47-39)25-11-12-27-21-32(52-51-31(27)19-25)28-14-16-30-34(22-28)48-40(46-30)36-10-8-18-54(36)42(56)38(24(3)4)50-44(58)60-6/h11-16,19-24,35-38H,7-10,17-18H2,1-6H3,(H,45,47)(H,46,48)(H,49,57)(H,50,58)/t35-,36-,37-,38-/m0/s1
InChIKeyIOLWGOHBSXIAHI-ZQWQDMLBSA-N
MW814.95 g/mol
LogP6.80
Rot. Bonds10

About methyl N-[(2S)-1-[(2S)-2-[6-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]cinnolin-7-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[6-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]cinnolin-7-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 54762154) has the molecular formula C44H50N10O6 and a molecular weight of 814.95 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[6-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]cinnolin-7-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(2S)-2-[6-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]cinnolin-7-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID54762154
Molecular FormulaC44H50N10O6
Molecular Weight814.95 g/mol
Exact Mass814.39
IUPAC Namemethyl N-[(2S)-1-[(2S)-2-[6-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]cinnolin-7-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc4cc(-c5ccc6nc([C@@H]7CCCN7C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c6c5)nnc4c3)cc2[nH]1)C(C)C
InChIInChI=1S/C44H50N10O6/c1-23(2)37(49-43(57)59-5)41(55)53-17-7-9-35(53)39-45-29-15-13-26(20-33(29)47-39)25-11-12-27-21-32(52-51-31(27)19-25)28-14-16-30-34(22-28)48-40(46-30)36-10-8-18-54(36)42(56)38(24(3)4)50-44(58)60-6/h11-16,19-24,35-38H,7-10,17-18H2,1-6H3,(H,45,47)(H,46,48)(H,49,57)(H,50,58)/t35-,36-,37-,38-/m0/s1
InChIKeyIOLWGOHBSXIAHI-ZQWQDMLBSA-N
XLogP6.80
TPSA200.42 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.95
LogP ≤ 56.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze methyl N-[(2S)-1-[(2S)-2-[6-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]cinnolin-7-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[6-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]cinnolin-7-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[6-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]cinnolin-7-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 54762154) is methyl N-[(2S)-1-[(2S)-2-[6-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]cinnolin-7-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[6-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]cinnolin-7-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[6-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]cinnolin-7-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc4cc(-c5ccc6nc([C@@H]7CCCN7C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c6c5)nnc4c3)cc2[nH]1)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[6-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]cinnolin-7-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is IOLWGOHBSXIAHI-ZQWQDMLBSA-N. The full InChI is InChI=1S/C44H50N10O6/c1-23(2)37(49-43(57)59-5)41(55)53-17-7-9-35(53)39-45-29-15-13-26(20-33(29)47-39)25-11-12-27-21-32(52-51-31(27)19-25)28-14-16-30-34(22-28)48-40(46-30)36-10-8-18-54(36)42(56)38(24(3)4)50-44(58)60-6/h11-16,19-24,35-38H,7-10,17-18H2,1-6H3,(H,45,47)(H,46,48)(H,49,57)(H,50,58)/t35-,36-,37-,38-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[(2S)-2-[6-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]cinnolin-7-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(2S)-2-[6-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]cinnolin-7-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 814.95 g/mol, XLogP of 6.80, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(2S)-2-[6-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]cinnolin-7-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 54762154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).