methyl N-[(3R)-8-amino-5-[7-[7-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-6-methyl-7,8-dihydroimidazo[4,5-g][1,3]benzoxazol-2-yl]-3H-imidazo[4,5-c]quinolin-2-yl]-2-methyloctan-3-yl]carbamate

C41H54N10O6 — CID 118066768

About methyl N-[(3R)-8-amino-5-[7-[7-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-6-methyl-7,8-dihydroimidazo[4,5-g][1,3]benzoxazol-2-yl]-3H-imidazo[4,5-c]quinolin-2-yl]-2-methyloctan-3-yl]carbamate

methyl N-[(3R)-8-amino-5-[7-[7-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-6-methyl-7,8-dihydroimidazo[4,5-g][1,3]benzoxazol-2-yl]-3H-imidazo[4,5-c]quinolin-2-yl]-2-methyloctan-3-yl]carbamate (PubChem CID 118066768) has the molecular formula C41H54N10O6 and a molecular weight of 782.95 g/mol. Its IUPAC name is methyl N-[(3R)-8-amino-5-[7-[7-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-6-methyl-7,8-dihydroimidazo[4,5-g][1,3]benzoxazol-2-yl]-3H-imidazo[4,5-c]quinolin-2-yl]-2-methyloctan-3-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(3R)-8-amino-5-[7-[7-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-6-methyl-7,8-dihydroimidazo[4,5-g][1,3]benzoxazol-2-yl]-3H-imidazo[4,5-c]quinolin-2-yl]-2-methyloctan-3-yl]carbamate
• PubChem CID: 118066768
• Molecular Formula: C41H54N10O6
• Molecular Weight: 782.95 g/mol
• Exact Mass: 782.42
• IUPAC Name: methyl N-[(3R)-8-amino-5-[7-[7-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-6-methyl-7,8-dihydroimidazo[4,5-g][1,3]benzoxazol-2-yl]-3H-imidazo[4,5-c]quinolin-2-yl]-2-methyloctan-3-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1C1Nc2c(ccc3nc(-c4ccc5c(c4)ncc4[nH]c(C(CCCN)C[C@@H](NC(=O)OC)C(C)C)nc45)oc23)N1C)C(C)C
• InChI: InChI=1S/C41H54N10O6/c1-21(2)27(46-40(53)55-6)18-23(10-8-16-42)36-44-29-20-43-28-19-24(12-13-25(28)33(29)47-36)38-45-26-14-15-30-34(35(26)57-38)48-37(50(30)5)31-11-9-17-51(31)39(52)32(22(3)4)49-41(54)56-7/h12-15,19-23,27,31-32,37,48H,8-11,16-18,42H2,1-7H3,(H,44,47)(H,46,53)(H,49,54)/t23?,27-,31+,32+,37?/m1/s1
• InChIKey: OPVPWTOOUDVSBI-GKQXWQAYSA-N
• XLogP: 6.07
• TPSA: 205.86 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	782.95
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of methyl N-[(3R)-8-amino-5-[7-[7-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-6-methyl-7,8-dihydroimidazo[4,5-g][1,3]benzoxazol-2-yl]-3H-imidazo[4,5-c]quinolin-2-yl]-2-methyloctan-3-yl]carbamate?

The IUPAC name of methyl N-[(3R)-8-amino-5-[7-[7-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-6-methyl-7,8-dihydroimidazo[4,5-g][1,3]benzoxazol-2-yl]-3H-imidazo[4,5-c]quinolin-2-yl]-2-methyloctan-3-yl]carbamate (CID 118066768) is methyl N-[(3R)-8-amino-5-[7-[7-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-6-methyl-7,8-dihydroimidazo[4,5-g][1,3]benzoxazol-2-yl]-3H-imidazo[4,5-c]quinolin-2-yl]-2-methyloctan-3-yl]carbamate.

What is the SMILES notation for methyl N-[(3R)-8-amino-5-[7-[7-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-6-methyl-7,8-dihydroimidazo[4,5-g][1,3]benzoxazol-2-yl]-3H-imidazo[4,5-c]quinolin-2-yl]-2-methyloctan-3-yl]carbamate?

The canonical SMILES for methyl N-[(3R)-8-amino-5-[7-[7-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-6-methyl-7,8-dihydroimidazo[4,5-g][1,3]benzoxazol-2-yl]-3H-imidazo[4,5-c]quinolin-2-yl]-2-methyloctan-3-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1C1Nc2c(ccc3nc(-c4ccc5c(c4)ncc4[nH]c(C(CCCN)C[C@@H](NC(=O)OC)C(C)C)nc45)oc23)N1C)C(C)C.

What is the InChIKey of methyl N-[(3R)-8-amino-5-[7-[7-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-6-methyl-7,8-dihydroimidazo[4,5-g][1,3]benzoxazol-2-yl]-3H-imidazo[4,5-c]quinolin-2-yl]-2-methyloctan-3-yl]carbamate?

The InChIKey is OPVPWTOOUDVSBI-GKQXWQAYSA-N. The full InChI is InChI=1S/C41H54N10O6/c1-21(2)27(46-40(53)55-6)18-23(10-8-16-42)36-44-29-20-43-28-19-24(12-13-25(28)33(29)47-36)38-45-26-14-15-30-34(35(26)57-38)48-37(50(30)5)31-11-9-17-51(31)39(52)32(22(3)4)49-41(54)56-7/h12-15,19-23,27,31-32,37,48H,8-11,16-18,42H2,1-7H3,(H,44,47)(H,46,53)(H,49,54)/t23?,27-,31+,32+,37?/m1/s1.

What are the key properties of methyl N-[(3R)-8-amino-5-[7-[7-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-6-methyl-7,8-dihydroimidazo[4,5-g][1,3]benzoxazol-2-yl]-3H-imidazo[4,5-c]quinolin-2-yl]-2-methyloctan-3-yl]carbamate?

methyl N-[(3R)-8-amino-5-[7-[7-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-6-methyl-7,8-dihydroimidazo[4,5-g][1,3]benzoxazol-2-yl]-3H-imidazo[4,5-c]quinolin-2-yl]-2-methyloctan-3-yl]carbamate has a molecular weight of 782.95 g/mol, XLogP of 6.07, 13 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(3R)-8-amino-5-[7-[7-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-6-methyl-7,8-dihydroimidazo[4,5-g][1,3]benzoxazol-2-yl]-3H-imidazo[4,5-c]quinolin-2-yl]-2-methyloctan-3-yl]carbamate is sourced from PubChem (CID 118066768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).