methyl N-[(2S)-1-[(1S,3S,4R)-3-[5-[2-[2-[(1S,3S,4R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]benzo[g][1]benzothiol-7-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C44H52N8O6S — CID 155520465

IUPACmethyl N-[(2S)-1-[(1S,3S,4R)-3-[5-[2-[2-[(1S,3S,4R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]benzo[g][1]benzothiol-7-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1[C@H]2CC[C@H](C2)[C@H]1c1ncc(-c2ccc3c(ccc4cc(-c5cnc([C@@H]6[C@@H]7CC[C@@H](C7)N6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)sc43)c2)[nH]1)C(C)C
InChIInChI=1S/C44H52N8O6S/c1-21(2)34(49-43(55)57-5)41(53)51-28-12-9-25(16-28)36(51)39-45-19-31(47-39)24-11-14-30-23(15-24)7-8-27-18-33(59-38(27)30)32-20-46-40(48-32)37-26-10-13-29(17-26)52(37)42(54)35(22(3)4)50-44(56)58-6/h7-8,11,14-15,18-22,25-26,28-29,34-37H,9-10,12-13,16-17H2,1-6H3,(H,45,47)(H,46,48)(H,49,55)(H,50,56)/t25-,26-,28+,29+,34+,35+,36+,37+/m1/s1
InChIKeyALNZAHKPRHKBSR-WZWVDZMLSA-N
MW821.02 g/mol
LogP7.70
Rot. Bonds10

About methyl N-[(2S)-1-[(1S,3S,4R)-3-[5-[2-[2-[(1S,3S,4R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]benzo[g][1]benzothiol-7-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(1S,3S,4R)-3-[5-[2-[2-[(1S,3S,4R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]benzo[g][1]benzothiol-7-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 155520465) has the molecular formula C44H52N8O6S and a molecular weight of 821.02 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(1S,3S,4R)-3-[5-[2-[2-[(1S,3S,4R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]benzo[g][1]benzothiol-7-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(1S,3S,4R)-3-[5-[2-[2-[(1S,3S,4R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]benzo[g][1]benzothiol-7-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID155520465
Molecular FormulaC44H52N8O6S
Molecular Weight821.02 g/mol
Exact Mass820.37
IUPAC Namemethyl N-[(2S)-1-[(1S,3S,4R)-3-[5-[2-[2-[(1S,3S,4R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]benzo[g][1]benzothiol-7-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1[C@H]2CC[C@H](C2)[C@H]1c1ncc(-c2ccc3c(ccc4cc(-c5cnc([C@@H]6[C@@H]7CC[C@@H](C7)N6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)sc43)c2)[nH]1)C(C)C
InChIInChI=1S/C44H52N8O6S/c1-21(2)34(49-43(55)57-5)41(53)51-28-12-9-25(16-28)36(51)39-45-19-31(47-39)24-11-14-30-23(15-24)7-8-27-18-33(59-38(27)30)32-20-46-40(48-32)37-26-10-13-29(17-26)52(37)42(54)35(22(3)4)50-44(56)58-6/h7-8,11,14-15,18-22,25-26,28-29,34-37H,9-10,12-13,16-17H2,1-6H3,(H,45,47)(H,46,48)(H,49,55)(H,50,56)/t25-,26-,28+,29+,34+,35+,36+,37+/m1/s1
InChIKeyALNZAHKPRHKBSR-WZWVDZMLSA-N
XLogP7.70
TPSA174.64 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.02
LogP ≤ 57.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze methyl N-[(2S)-1-[(1S,3S,4R)-3-[5-[2-[2-[(1S,3S,4R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]benzo[g][1]benzothiol-7-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-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-[(1S,3S,4R)-3-[5-[2-[2-[(1S,3S,4R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]benzo[g][1]benzothiol-7-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[(1S,3S,4R)-3-[5-[2-[2-[(1S,3S,4R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]benzo[g][1]benzothiol-7-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 155520465) is methyl N-[(2S)-1-[(1S,3S,4R)-3-[5-[2-[2-[(1S,3S,4R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]benzo[g][1]benzothiol-7-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[(1S,3S,4R)-3-[5-[2-[2-[(1S,3S,4R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]benzo[g][1]benzothiol-7-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[(1S,3S,4R)-3-[5-[2-[2-[(1S,3S,4R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]benzo[g][1]benzothiol-7-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1[C@H]2CC[C@H](C2)[C@H]1c1ncc(-c2ccc3c(ccc4cc(-c5cnc([C@@H]6[C@@H]7CC[C@@H](C7)N6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)sc43)c2)[nH]1)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-[(1S,3S,4R)-3-[5-[2-[2-[(1S,3S,4R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]benzo[g][1]benzothiol-7-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is ALNZAHKPRHKBSR-WZWVDZMLSA-N. The full InChI is InChI=1S/C44H52N8O6S/c1-21(2)34(49-43(55)57-5)41(53)51-28-12-9-25(16-28)36(51)39-45-19-31(47-39)24-11-14-30-23(15-24)7-8-27-18-33(59-38(27)30)32-20-46-40(48-32)37-26-10-13-29(17-26)52(37)42(54)35(22(3)4)50-44(56)58-6/h7-8,11,14-15,18-22,25-26,28-29,34-37H,9-10,12-13,16-17H2,1-6H3,(H,45,47)(H,46,48)(H,49,55)(H,50,56)/t25-,26-,28+,29+,34+,35+,36+,37+/m1/s1.
What are the key properties of methyl N-[(2S)-1-[(1S,3S,4R)-3-[5-[2-[2-[(1S,3S,4R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]benzo[g][1]benzothiol-7-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(1S,3S,4R)-3-[5-[2-[2-[(1S,3S,4R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]benzo[g][1]benzothiol-7-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 821.02 g/mol, XLogP of 7.70, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(1S,3S,4R)-3-[5-[2-[2-[(1S,3S,4R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]benzo[g][1]benzothiol-7-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 155520465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).