methyl N-[(2S)-1-[(2S)-2-[7-[7-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-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

C40H46N10O7 — CID 53241069

About methyl N-[(2S)-1-[(2S)-2-[7-[7-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-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-(methoxycarbonylamino)-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 53241069) has the molecular formula C40H46N10O7 and a molecular weight of 778.87 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[7-[7-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-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 Name: methyl N-[(2S)-1-[(2S)-2-[7-[7-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-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: 53241069
• Molecular Formula: C40H46N10O7
• Molecular Weight: 778.87 g/mol
• Exact Mass: 778.36
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[7-[7-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-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
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(ccc3cc(-c4nc5ccc6[nH]c([C@@H]7CCCN7C(=O)[C@@H](NC(=O)OC)C(C)C)nc6c5o4)cnc32)[nH]1)C(C)C
• InChI: InChI=1S/C40H46N10O7/c1-19(2)28(47-39(53)55-5)37(51)49-15-7-9-26(49)34-42-23-12-11-21-17-22(18-41-30(21)31(23)45-34)36-44-25-14-13-24-32(33(25)57-36)46-35(43-24)27-10-8-16-50(27)38(52)29(20(3)4)48-40(54)56-6/h11-14,17-20,26-29H,7-10,15-16H2,1-6H3,(H,42,45)(H,43,46)(H,47,53)(H,48,54)/t26-,27-,28-,29-/m0/s1
• InChIKey: KGJLGCNGOXHPKA-DZUOILHNSA-N
• XLogP: 5.88
• TPSA: 213.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	778.87
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[7-[7-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-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-(methoxycarbonylamino)-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 53241069) is methyl N-[(2S)-1-[(2S)-2-[7-[7-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-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-(methoxycarbonylamino)-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-(methoxycarbonylamino)-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(=O)OC)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-(methoxycarbonylamino)-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 KGJLGCNGOXHPKA-DZUOILHNSA-N. The full InChI is InChI=1S/C40H46N10O7/c1-19(2)28(47-39(53)55-5)37(51)49-15-7-9-26(49)34-42-23-12-11-21-17-22(18-41-30(21)31(23)45-34)36-44-25-14-13-24-32(33(25)57-36)46-35(43-24)27-10-8-16-50(27)38(52)29(20(3)4)48-40(54)56-6/h11-14,17-20,26-29H,7-10,15-16H2,1-6H3,(H,42,45)(H,43,46)(H,47,53)(H,48,54)/t26-,27-,28-,29-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[7-[7-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-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-(methoxycarbonylamino)-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 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-[7-[7-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-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 53241069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).