methyl N-[(1S)-1-cyclopropyl-2-[(2S)-2-[7-[2-[(2S)-1-[(2S)-2-cyclopropyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-6H-imidazo[4,5-f]quinolin-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate

C43H45N9O6 — CID 136503483

About methyl N-[(1S)-1-cyclopropyl-2-[(2S)-2-[7-[2-[(2S)-1-[(2S)-2-cyclopropyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-6H-imidazo[4,5-f]quinolin-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate

methyl N-[(1S)-1-cyclopropyl-2-[(2S)-2-[7-[2-[(2S)-1-[(2S)-2-cyclopropyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-6H-imidazo[4,5-f]quinolin-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate (PubChem CID 136503483) has the molecular formula C43H45N9O6 and a molecular weight of 783.89 g/mol. Its IUPAC name is methyl N-[(1S)-1-cyclopropyl-2-[(2S)-2-[7-[2-[(2S)-1-[(2S)-2-cyclopropyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-6H-imidazo[4,5-f]quinolin-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1S)-1-cyclopropyl-2-[(2S)-2-[7-[2-[(2S)-1-[(2S)-2-cyclopropyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-6H-imidazo[4,5-f]quinolin-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
• PubChem CID: 136503483
• Molecular Formula: C43H45N9O6
• Molecular Weight: 783.89 g/mol
• Exact Mass: 783.35
• IUPAC Name: methyl N-[(1S)-1-cyclopropyl-2-[(2S)-2-[7-[2-[(2S)-1-[(2S)-2-cyclopropyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-6H-imidazo[4,5-f]quinolin-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc3[nH]c(-c4ccc5c(ccc6[nH]c([C@@H]7CCCN7C(=O)[C@@H](NC(=O)OC)C7CC7)nc65)c4)ccc3c2n1)C1CC1
• InChI: InChI=1S/C43H45N9O6/c1-57-42(55)49-34(22-7-8-22)40(53)51-19-3-5-32(51)38-45-30-15-12-24-21-25(11-13-26(24)36(30)47-38)28-16-14-27-29(44-28)17-18-31-37(27)48-39(46-31)33-6-4-20-52(33)41(54)35(23-9-10-23)50-43(56)58-2/h11-18,21-23,32-35,44H,3-10,19-20H2,1-2H3,(H,45,47)(H,49,55)(H,50,56)/t32-,33-,34-,35-/m0/s1
• InChIKey: RHXSHRUKUDYFHQ-BBACVFHCSA-N
• XLogP: 6.40
• TPSA: 187.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	783.89
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S)-1-cyclopropyl-2-[(2S)-2-[7-[2-[(2S)-1-[(2S)-2-cyclopropyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-6H-imidazo[4,5-f]quinolin-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?

The IUPAC name of methyl N-[(1S)-1-cyclopropyl-2-[(2S)-2-[7-[2-[(2S)-1-[(2S)-2-cyclopropyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-6H-imidazo[4,5-f]quinolin-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate (CID 136503483) is methyl N-[(1S)-1-cyclopropyl-2-[(2S)-2-[7-[2-[(2S)-1-[(2S)-2-cyclopropyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-6H-imidazo[4,5-f]quinolin-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate.

What is the SMILES notation for methyl N-[(1S)-1-cyclopropyl-2-[(2S)-2-[7-[2-[(2S)-1-[(2S)-2-cyclopropyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-6H-imidazo[4,5-f]quinolin-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?

The canonical SMILES for methyl N-[(1S)-1-cyclopropyl-2-[(2S)-2-[7-[2-[(2S)-1-[(2S)-2-cyclopropyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-6H-imidazo[4,5-f]quinolin-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc3[nH]c(-c4ccc5c(ccc6[nH]c([C@@H]7CCCN7C(=O)[C@@H](NC(=O)OC)C7CC7)nc65)c4)ccc3c2n1)C1CC1.

What is the InChIKey of methyl N-[(1S)-1-cyclopropyl-2-[(2S)-2-[7-[2-[(2S)-1-[(2S)-2-cyclopropyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-6H-imidazo[4,5-f]quinolin-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?

The InChIKey is RHXSHRUKUDYFHQ-BBACVFHCSA-N. The full InChI is InChI=1S/C43H45N9O6/c1-57-42(55)49-34(22-7-8-22)40(53)51-19-3-5-32(51)38-45-30-15-12-24-21-25(11-13-26(24)36(30)47-38)28-16-14-27-29(44-28)17-18-31-37(27)48-39(46-31)33-6-4-20-52(33)41(54)35(23-9-10-23)50-43(56)58-2/h11-18,21-23,32-35,44H,3-10,19-20H2,1-2H3,(H,45,47)(H,49,55)(H,50,56)/t32-,33-,34-,35-/m0/s1.

What are the key properties of methyl N-[(1S)-1-cyclopropyl-2-[(2S)-2-[7-[2-[(2S)-1-[(2S)-2-cyclopropyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-6H-imidazo[4,5-f]quinolin-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?

methyl N-[(1S)-1-cyclopropyl-2-[(2S)-2-[7-[2-[(2S)-1-[(2S)-2-cyclopropyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-6H-imidazo[4,5-f]quinolin-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 783.89 g/mol, XLogP of 6.40, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1S)-1-cyclopropyl-2-[(2S)-2-[7-[2-[(2S)-1-[(2S)-2-cyclopropyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-6H-imidazo[4,5-f]quinolin-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 136503483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).