methyl N-[(2S)-1-[(2S)-2-[7-[3-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]methylcarbamoyl]quinolin-7-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C42H52N8O5 — CID 70649752

About methyl N-[(2S)-1-[(2S)-2-[7-[3-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]methylcarbamoyl]quinolin-7-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[7-[3-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]methylcarbamoyl]quinolin-7-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 70649752) has the molecular formula C42H52N8O5 and a molecular weight of 748.93 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[7-[3-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]methylcarbamoyl]quinolin-7-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[7-[3-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]methylcarbamoyl]quinolin-7-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 70649752
• Molecular Formula: C42H52N8O5
• Molecular Weight: 748.93 g/mol
• Exact Mass: 748.41
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[7-[3-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]methylcarbamoyl]quinolin-7-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c([nH]1)CCc1cc(-c3ccc4cc(C(=O)NC[C@@H]5CCCN5C(=O)[C@@H](N)C(C)C)cnc4c3)ccc1-2)C(C)C
• InChI: InChI=1S/C42H52N8O5/c1-23(2)35(43)40(52)49-16-6-8-30(49)22-45-39(51)29-19-28-11-10-26(20-33(28)44-21-29)25-12-14-31-27(18-25)13-15-32-37(31)47-38(46-32)34-9-7-17-50(34)41(53)36(24(3)4)48-42(54)55-5/h10-12,14,18-21,23-24,30,34-36H,6-9,13,15-17,22,43H2,1-5H3,(H,45,51)(H,46,47)(H,48,54)/t30-,34-,35-,36-/m0/s1
• InChIKey: UKWKZMKQSBGHNZ-NHXLNYOLSA-N
• XLogP: 5.14
• TPSA: 175.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.93
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[7-[3-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]methylcarbamoyl]quinolin-7-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[7-[3-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]methylcarbamoyl]quinolin-7-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 70649752) is methyl N-[(2S)-1-[(2S)-2-[7-[3-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]methylcarbamoyl]quinolin-7-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-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-[3-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]methylcarbamoyl]quinolin-7-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[7-[3-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]methylcarbamoyl]quinolin-7-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c([nH]1)CCc1cc(-c3ccc4cc(C(=O)NC[C@@H]5CCCN5C(=O)[C@@H](N)C(C)C)cnc4c3)ccc1-2)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[7-[3-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]methylcarbamoyl]quinolin-7-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is UKWKZMKQSBGHNZ-NHXLNYOLSA-N. The full InChI is InChI=1S/C42H52N8O5/c1-23(2)35(43)40(52)49-16-6-8-30(49)22-45-39(51)29-19-28-11-10-26(20-33(28)44-21-29)25-12-14-31-27(18-25)13-15-32-37(31)47-38(46-32)34-9-7-17-50(34)41(53)36(24(3)4)48-42(54)55-5/h10-12,14,18-21,23-24,30,34-36H,6-9,13,15-17,22,43H2,1-5H3,(H,45,51)(H,46,47)(H,48,54)/t30-,34-,35-,36-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[7-[3-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]methylcarbamoyl]quinolin-7-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-2-[7-[3-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]methylcarbamoyl]quinolin-7-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 748.93 g/mol, XLogP of 5.14, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[7-[3-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]methylcarbamoyl]quinolin-7-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 70649752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).