methyl N-[(2S)-1-[(2S)-2-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-furo[2,3-e]benzimidazol-7-yl]-3H-imidazo[4,5-h]quinolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C41H47N9O7 — CID 70937669

About methyl N-[(2S)-1-[(2S)-2-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-furo[2,3-e]benzimidazol-7-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-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-furo[2,3-e]benzimidazol-7-yl]-3H-imidazo[4,5-h]quinolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 70937669) has the molecular formula C41H47N9O7 and a molecular weight of 777.88 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-furo[2,3-e]benzimidazol-7-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-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-furo[2,3-e]benzimidazol-7-yl]-3H-imidazo[4,5-h]quinolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 70937669
• Molecular Formula: C41H47N9O7
• Molecular Weight: 777.88 g/mol
• Exact Mass: 777.36
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-furo[2,3-e]benzimidazol-7-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(-c4cc5ccc6[nH]c([C@@H]7CCCN7C(=O)[C@@H](NC(=O)OC)C(C)C)nc6c5o4)cnc32)[nH]1)C(C)C
• InChI: InChI=1S/C41H47N9O7/c1-20(2)30(47-40(53)55-5)38(51)49-15-7-9-27(49)36-43-25-13-11-22-17-24(19-42-32(22)33(25)45-36)29-18-23-12-14-26-34(35(23)57-29)46-37(44-26)28-10-8-16-50(28)39(52)31(21(3)4)48-41(54)56-6/h11-14,17-21,27-28,30-31H,7-10,15-16H2,1-6H3,(H,43,45)(H,44,46)(H,47,53)(H,48,54)/t27-,28-,30-,31-/m0/s1
• InChIKey: OHVRSEGWOOUHIU-QMMMHVTISA-N
• XLogP: 6.49
• TPSA: 200.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	777.88
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-furo[2,3-e]benzimidazol-7-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-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-furo[2,3-e]benzimidazol-7-yl]-3H-imidazo[4,5-h]quinolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 70937669) is methyl N-[(2S)-1-[(2S)-2-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-furo[2,3-e]benzimidazol-7-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-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-furo[2,3-e]benzimidazol-7-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-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-furo[2,3-e]benzimidazol-7-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(-c4cc5ccc6[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-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-furo[2,3-e]benzimidazol-7-yl]-3H-imidazo[4,5-h]quinolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is OHVRSEGWOOUHIU-QMMMHVTISA-N. The full InChI is InChI=1S/C41H47N9O7/c1-20(2)30(47-40(53)55-5)38(51)49-15-7-9-27(49)36-43-25-13-11-22-17-24(19-42-32(22)33(25)45-36)29-18-23-12-14-26-34(35(23)57-29)46-37(44-26)28-10-8-16-50(28)39(52)31(21(3)4)48-41(54)56-6/h11-14,17-21,27-28,30-31H,7-10,15-16H2,1-6H3,(H,43,45)(H,44,46)(H,47,53)(H,48,54)/t27-,28-,30-,31-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-furo[2,3-e]benzimidazol-7-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-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-furo[2,3-e]benzimidazol-7-yl]-3H-imidazo[4,5-h]quinolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 777.88 g/mol, XLogP of 6.49, 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-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-furo[2,3-e]benzimidazol-7-yl]-3H-imidazo[4,5-h]quinolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 70937669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).