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

C40H46N10O6 — CID 70937354

IUPACmethyl N-[(2S)-1-[(2S)-2-[7-[7-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-6H-imidazo[4,5-g][1,3]benzoxazol-2-yl]-3H-imidazo[4,5-h]quinolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(ccc3cc(-c4nc5ccc6[nH]c([C@@H]7CCCN7C(=O)[C@@H](NC(C)=O)C(C)C)nc6c5o4)cnc32)[nH]1)C(C)C
InChIInChI=1S/C40H46N10O6/c1-19(2)29(42-21(5)51)38(52)49-15-8-10-28(49)36-44-25-13-14-26-34(33(25)47-36)56-37(45-26)23-17-22-11-12-24-32(31(22)41-18-23)46-35(43-24)27-9-7-16-50(27)39(53)30(20(3)4)48-40(54)55-6/h11-14,17-20,27-30H,7-10,15-16H2,1-6H3,(H,42,51)(H,43,46)(H,44,47)(H,48,54)/t27-,28-,29-,30-/m0/s1
InChIKeyNBWGOASTBBTOMP-KRCBVYEFSA-N
MW762.87 g/mol
LogP5.66
Rot. Bonds9

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

methyl N-[(2S)-1-[(2S)-2-[7-[7-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-6H-imidazo[4,5-g][1,3]benzoxazol-2-yl]-3H-imidazo[4,5-h]quinolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 70937354) has the molecular formula C40H46N10O6 and a molecular weight of 762.87 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[7-[7-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-6H-imidazo[4,5-g][1,3]benzoxazol-2-yl]-3H-imidazo[4,5-h]quinolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(2S)-2-[7-[7-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-6H-imidazo[4,5-g][1,3]benzoxazol-2-yl]-3H-imidazo[4,5-h]quinolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID70937354
Molecular FormulaC40H46N10O6
Molecular Weight762.87 g/mol
Exact Mass762.36
IUPAC Namemethyl N-[(2S)-1-[(2S)-2-[7-[7-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-6H-imidazo[4,5-g][1,3]benzoxazol-2-yl]-3H-imidazo[4,5-h]quinolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(ccc3cc(-c4nc5ccc6[nH]c([C@@H]7CCCN7C(=O)[C@@H](NC(C)=O)C(C)C)nc6c5o4)cnc32)[nH]1)C(C)C
InChIInChI=1S/C40H46N10O6/c1-19(2)29(42-21(5)51)38(52)49-15-8-10-28(49)36-44-25-13-14-26-34(33(25)47-36)56-37(45-26)23-17-22-11-12-24-32(31(22)41-18-23)46-35(43-24)27-9-7-16-50(27)39(53)30(20(3)4)48-40(54)55-6/h11-14,17-20,27-30H,7-10,15-16H2,1-6H3,(H,42,51)(H,43,46)(H,44,47)(H,48,54)/t27-,28-,29-,30-/m0/s1
InChIKeyNBWGOASTBBTOMP-KRCBVYEFSA-N
XLogP5.66
TPSA204.33 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.87
LogP ≤ 55.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze methyl N-[(2S)-1-[(2S)-2-[7-[7-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-6H-imidazo[4,5-g][1,3]benzoxazol-2-yl]-3H-imidazo[4,5-h]quinolin-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-[7-[7-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-6H-imidazo[4,5-g][1,3]benzoxazol-2-yl]-3H-imidazo[4,5-h]quinolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[7-[7-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-6H-imidazo[4,5-g][1,3]benzoxazol-2-yl]-3H-imidazo[4,5-h]quinolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 70937354) is methyl N-[(2S)-1-[(2S)-2-[7-[7-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-6H-imidazo[4,5-g][1,3]benzoxazol-2-yl]-3H-imidazo[4,5-h]quinolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[7-[7-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-6H-imidazo[4,5-g][1,3]benzoxazol-2-yl]-3H-imidazo[4,5-h]quinolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[7-[7-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-6H-imidazo[4,5-g][1,3]benzoxazol-2-yl]-3H-imidazo[4,5-h]quinolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(ccc3cc(-c4nc5ccc6[nH]c([C@@H]7CCCN7C(=O)[C@@H](NC(C)=O)C(C)C)nc6c5o4)cnc32)[nH]1)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[7-[7-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-6H-imidazo[4,5-g][1,3]benzoxazol-2-yl]-3H-imidazo[4,5-h]quinolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is NBWGOASTBBTOMP-KRCBVYEFSA-N. The full InChI is InChI=1S/C40H46N10O6/c1-19(2)29(42-21(5)51)38(52)49-15-8-10-28(49)36-44-25-13-14-26-34(33(25)47-36)56-37(45-26)23-17-22-11-12-24-32(31(22)41-18-23)46-35(43-24)27-9-7-16-50(27)39(53)30(20(3)4)48-40(54)55-6/h11-14,17-20,27-30H,7-10,15-16H2,1-6H3,(H,42,51)(H,43,46)(H,44,47)(H,48,54)/t27-,28-,29-,30-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[(2S)-2-[7-[7-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-6H-imidazo[4,5-g][1,3]benzoxazol-2-yl]-3H-imidazo[4,5-h]quinolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(2S)-2-[7-[7-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-6H-imidazo[4,5-g][1,3]benzoxazol-2-yl]-3H-imidazo[4,5-h]quinolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 762.87 g/mol, XLogP of 5.66, 9 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-[7-[7-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-6H-imidazo[4,5-g][1,3]benzoxazol-2-yl]-3H-imidazo[4,5-h]quinolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 70937354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).