methyl N-[3-methyl-1-[2-[6-[6-[3-[[1-(3-methylbutanoyl)pyrrolidine-2-carbonyl]amino]phenyl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-3-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

C45H54N6O5 — CID 123968985

IUPACmethyl N-[3-methyl-1-[2-[6-[6-[3-[[1-(3-methylbutanoyl)pyrrolidine-2-carbonyl]amino]phenyl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-3-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)NC(C(=O)N1CCCC1c1nc2ccc(-c3ccc(-c4cccc(NC(=O)C5CCCN5C(=O)CC(C)C)c4)c4c3C3CCC3C4)cc2[nH]1)C(C)C
InChIInChI=1S/C45H54N6O5/c1-25(2)21-39(52)50-19-8-12-38(50)43(53)46-30-10-6-9-27(22-30)31-16-17-33(40-32-15-13-28(32)23-34(31)40)29-14-18-35-36(24-29)48-42(47-35)37-11-7-20-51(37)44(54)41(26(3)4)49-45(55)56-5/h6,9-10,14,16-18,22,24-26,28,32,37-38,41H,7-8,11-13,15,19-21,23H2,1-5H3,(H,46,53)(H,47,48)(H,49,55)
InChIKeyNDABUDGGNFWTHB-UHFFFAOYSA-N
MW758.96 g/mol
LogP7.97
Rot. Bonds10

About methyl N-[3-methyl-1-[2-[6-[6-[3-[[1-(3-methylbutanoyl)pyrrolidine-2-carbonyl]amino]phenyl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-3-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

methyl N-[3-methyl-1-[2-[6-[6-[3-[[1-(3-methylbutanoyl)pyrrolidine-2-carbonyl]amino]phenyl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-3-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (PubChem CID 123968985) has the molecular formula C45H54N6O5 and a molecular weight of 758.96 g/mol. Its IUPAC name is methyl N-[3-methyl-1-[2-[6-[6-[3-[[1-(3-methylbutanoyl)pyrrolidine-2-carbonyl]amino]phenyl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-3-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[3-methyl-1-[2-[6-[6-[3-[[1-(3-methylbutanoyl)pyrrolidine-2-carbonyl]amino]phenyl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-3-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
PubChem CID123968985
Molecular FormulaC45H54N6O5
Molecular Weight758.96 g/mol
Exact Mass758.42
IUPAC Namemethyl N-[3-methyl-1-[2-[6-[6-[3-[[1-(3-methylbutanoyl)pyrrolidine-2-carbonyl]amino]phenyl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-3-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)NC(C(=O)N1CCCC1c1nc2ccc(-c3ccc(-c4cccc(NC(=O)C5CCCN5C(=O)CC(C)C)c4)c4c3C3CCC3C4)cc2[nH]1)C(C)C
InChIInChI=1S/C45H54N6O5/c1-25(2)21-39(52)50-19-8-12-38(50)43(53)46-30-10-6-9-27(22-30)31-16-17-33(40-32-15-13-28(32)23-34(31)40)29-14-18-35-36(24-29)48-42(47-35)37-11-7-20-51(37)44(54)41(26(3)4)49-45(55)56-5/h6,9-10,14,16-18,22,24-26,28,32,37-38,41H,7-8,11-13,15,19-21,23H2,1-5H3,(H,46,53)(H,47,48)(H,49,55)
InChIKeyNDABUDGGNFWTHB-UHFFFAOYSA-N
XLogP7.97
TPSA136.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.96
LogP ≤ 57.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl N-[3-methyl-1-[2-[6-[6-[3-[[1-(3-methylbutanoyl)pyrrolidine-2-carbonyl]amino]phenyl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-3-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[3-methyl-1-[2-[6-[6-[3-[[1-(3-methylbutanoyl)pyrrolidine-2-carbonyl]amino]phenyl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-3-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[3-methyl-1-[2-[6-[6-[3-[[1-(3-methylbutanoyl)pyrrolidine-2-carbonyl]amino]phenyl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-3-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (CID 123968985) is methyl N-[3-methyl-1-[2-[6-[6-[3-[[1-(3-methylbutanoyl)pyrrolidine-2-carbonyl]amino]phenyl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-3-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[3-methyl-1-[2-[6-[6-[3-[[1-(3-methylbutanoyl)pyrrolidine-2-carbonyl]amino]phenyl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-3-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[3-methyl-1-[2-[6-[6-[3-[[1-(3-methylbutanoyl)pyrrolidine-2-carbonyl]amino]phenyl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-3-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N1CCCC1c1nc2ccc(-c3ccc(-c4cccc(NC(=O)C5CCCN5C(=O)CC(C)C)c4)c4c3C3CCC3C4)cc2[nH]1)C(C)C.
What is the InChIKey of methyl N-[3-methyl-1-[2-[6-[6-[3-[[1-(3-methylbutanoyl)pyrrolidine-2-carbonyl]amino]phenyl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-3-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?
The InChIKey is NDABUDGGNFWTHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H54N6O5/c1-25(2)21-39(52)50-19-8-12-38(50)43(53)46-30-10-6-9-27(22-30)31-16-17-33(40-32-15-13-28(32)23-34(31)40)29-14-18-35-36(24-29)48-42(47-35)37-11-7-20-51(37)44(54)41(26(3)4)49-45(55)56-5/h6,9-10,14,16-18,22,24-26,28,32,37-38,41H,7-8,11-13,15,19-21,23H2,1-5H3,(H,46,53)(H,47,48)(H,49,55).
What are the key properties of methyl N-[3-methyl-1-[2-[6-[6-[3-[[1-(3-methylbutanoyl)pyrrolidine-2-carbonyl]amino]phenyl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-3-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?
methyl N-[3-methyl-1-[2-[6-[6-[3-[[1-(3-methylbutanoyl)pyrrolidine-2-carbonyl]amino]phenyl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-3-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate has a molecular weight of 758.96 g/mol, XLogP of 7.97, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-methyl-1-[2-[6-[6-[3-[[1-(3-methylbutanoyl)pyrrolidine-2-carbonyl]amino]phenyl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-3-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 123968985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).