methyl N-[(2S)-1-[(2S)-2-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-imidazo[4,5-c]quinolin-7-yl]-6H-imidazo[4,5-g][1,3]benzoxazol-7-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C40H46N10O7 — CID 53241171

IUPACmethyl N-[(2S)-1-[(2S)-2-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-imidazo[4,5-c]quinolin-7-yl]-6H-imidazo[4,5-g][1,3]benzoxazol-7-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(cnc3cc(-c4nc5ccc6[nH]c([C@@H]7CCCN7C(=O)[C@@H](NC(=O)OC)C(C)C)nc6c5o4)ccc32)[nH]1)C(C)C
InChIInChI=1S/C40H46N10O7/c1-19(2)29(47-39(53)55-5)37(51)49-15-7-9-27(49)34-42-23-13-14-24-33(32(23)46-34)57-36(44-24)21-11-12-22-25(17-21)41-18-26-31(22)45-35(43-26)28-10-8-16-50(28)38(52)30(20(3)4)48-40(54)56-6/h11-14,17-20,27-30H,7-10,15-16H2,1-6H3,(H,42,46)(H,43,45)(H,47,53)(H,48,54)/t27-,28-,29-,30-/m0/s1
InChIKeyVCVGRGJWDLJSPR-KRCBVYEFSA-N
MW778.87 g/mol
LogP5.88
Rot. Bonds9

About methyl N-[(2S)-1-[(2S)-2-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-imidazo[4,5-c]quinolin-7-yl]-6H-imidazo[4,5-g][1,3]benzoxazol-7-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-imidazo[4,5-c]quinolin-7-yl]-6H-imidazo[4,5-g][1,3]benzoxazol-7-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 53241171) has the molecular formula C40H46N10O7 and a molecular weight of 778.87 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-imidazo[4,5-c]quinolin-7-yl]-6H-imidazo[4,5-g][1,3]benzoxazol-7-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(2S)-2-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-imidazo[4,5-c]quinolin-7-yl]-6H-imidazo[4,5-g][1,3]benzoxazol-7-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID53241171
Molecular FormulaC40H46N10O7
Molecular Weight778.87 g/mol
Exact Mass778.36
IUPAC Namemethyl N-[(2S)-1-[(2S)-2-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-imidazo[4,5-c]quinolin-7-yl]-6H-imidazo[4,5-g][1,3]benzoxazol-7-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(cnc3cc(-c4nc5ccc6[nH]c([C@@H]7CCCN7C(=O)[C@@H](NC(=O)OC)C(C)C)nc6c5o4)ccc32)[nH]1)C(C)C
InChIInChI=1S/C40H46N10O7/c1-19(2)29(47-39(53)55-5)37(51)49-15-7-9-27(49)34-42-23-13-14-24-33(32(23)46-34)57-36(44-24)21-11-12-22-25(17-21)41-18-26-31(22)45-35(43-26)28-10-8-16-50(28)38(52)30(20(3)4)48-40(54)56-6/h11-14,17-20,27-30H,7-10,15-16H2,1-6H3,(H,42,46)(H,43,45)(H,47,53)(H,48,54)/t27-,28-,29-,30-/m0/s1
InChIKeyVCVGRGJWDLJSPR-KRCBVYEFSA-N
XLogP5.88
TPSA213.56 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500778.87
LogP ≤ 55.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze methyl N-[(2S)-1-[(2S)-2-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-imidazo[4,5-c]quinolin-7-yl]-6H-imidazo[4,5-g][1,3]benzoxazol-7-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-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-imidazo[4,5-c]quinolin-7-yl]-6H-imidazo[4,5-g][1,3]benzoxazol-7-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-imidazo[4,5-c]quinolin-7-yl]-6H-imidazo[4,5-g][1,3]benzoxazol-7-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 53241171) is methyl N-[(2S)-1-[(2S)-2-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-imidazo[4,5-c]quinolin-7-yl]-6H-imidazo[4,5-g][1,3]benzoxazol-7-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-imidazo[4,5-c]quinolin-7-yl]-6H-imidazo[4,5-g][1,3]benzoxazol-7-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-imidazo[4,5-c]quinolin-7-yl]-6H-imidazo[4,5-g][1,3]benzoxazol-7-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(cnc3cc(-c4nc5ccc6[nH]c([C@@H]7CCCN7C(=O)[C@@H](NC(=O)OC)C(C)C)nc6c5o4)ccc32)[nH]1)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-imidazo[4,5-c]quinolin-7-yl]-6H-imidazo[4,5-g][1,3]benzoxazol-7-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is VCVGRGJWDLJSPR-KRCBVYEFSA-N. The full InChI is InChI=1S/C40H46N10O7/c1-19(2)29(47-39(53)55-5)37(51)49-15-7-9-27(49)34-42-23-13-14-24-33(32(23)46-34)57-36(44-24)21-11-12-22-25(17-21)41-18-26-31(22)45-35(43-26)28-10-8-16-50(28)38(52)30(20(3)4)48-40(54)56-6/h11-14,17-20,27-30H,7-10,15-16H2,1-6H3,(H,42,46)(H,43,45)(H,47,53)(H,48,54)/t27-,28-,29-,30-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[(2S)-2-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-imidazo[4,5-c]quinolin-7-yl]-6H-imidazo[4,5-g][1,3]benzoxazol-7-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(2S)-2-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-imidazo[4,5-c]quinolin-7-yl]-6H-imidazo[4,5-g][1,3]benzoxazol-7-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 778.87 g/mol, XLogP of 5.88, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(2S)-2-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-imidazo[4,5-c]quinolin-7-yl]-6H-imidazo[4,5-g][1,3]benzoxazol-7-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 53241171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).