methyl N-[(1R)-2-[[(2R)-2-[7-[2-[[(2-formamidoacetyl)-propylamino]methyl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-3-methylcyclobutyl]amino]-2-oxo-1-phenylethyl]carbamate

C44H44N8O5 — CID 155070600

About methyl N-[(1R)-2-[[(2R)-2-[7-[2-[[(2-formamidoacetyl)-propylamino]methyl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-3-methylcyclobutyl]amino]-2-oxo-1-phenylethyl]carbamate

methyl N-[(1R)-2-[[(2R)-2-[7-[2-[[(2-formamidoacetyl)-propylamino]methyl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-3-methylcyclobutyl]amino]-2-oxo-1-phenylethyl]carbamate (PubChem CID 155070600) has the molecular formula C44H44N8O5 and a molecular weight of 764.89 g/mol. Its IUPAC name is methyl N-[(1R)-2-[[(2R)-2-[7-[2-[[(2-formamidoacetyl)-propylamino]methyl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-3-methylcyclobutyl]amino]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1R)-2-[[(2R)-2-[7-[2-[[(2-formamidoacetyl)-propylamino]methyl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-3-methylcyclobutyl]amino]-2-oxo-1-phenylethyl]carbamate
• PubChem CID: 155070600
• Molecular Formula: C44H44N8O5
• Molecular Weight: 764.89 g/mol
• Exact Mass: 764.34
• IUPAC Name: methyl N-[(1R)-2-[[(2R)-2-[7-[2-[[(2-formamidoacetyl)-propylamino]methyl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-3-methylcyclobutyl]amino]-2-oxo-1-phenylethyl]carbamate
• SMILES: CCCN(Cc1nc2c(ccc3cc(-c4ccc5c(ccc6[nH]c([C@@H]7C(C)CC7NC(=O)[C@H](NC(=O)OC)c7ccccc7)nc65)c4)ccc32)[nH]1)C(=O)CNC=O
• InChI: InChI=1S/C44H44N8O5/c1-4-18-52(37(54)22-45-24-53)23-36-46-33-16-12-29-20-27(10-14-31(29)40(33)49-36)28-11-15-32-30(21-28)13-17-34-41(32)50-42(47-34)38-25(2)19-35(38)48-43(55)39(51-44(56)57-3)26-8-6-5-7-9-26/h5-17,20-21,24-25,35,38-39H,4,18-19,22-23H2,1-3H3,(H,45,53)(H,46,49)(H,47,50)(H,48,55)(H,51,56)/t25?,35?,38-,39-/m1/s1
• InChIKey: NUKKRJAPIKJIAG-HKLOJQMPSA-N
• XLogP: 6.60
• TPSA: 174.20 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.89
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1R)-2-[[(2R)-2-[7-[2-[[(2-formamidoacetyl)-propylamino]methyl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-3-methylcyclobutyl]amino]-2-oxo-1-phenylethyl]carbamate?

The IUPAC name of methyl N-[(1R)-2-[[(2R)-2-[7-[2-[[(2-formamidoacetyl)-propylamino]methyl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-3-methylcyclobutyl]amino]-2-oxo-1-phenylethyl]carbamate (CID 155070600) is methyl N-[(1R)-2-[[(2R)-2-[7-[2-[[(2-formamidoacetyl)-propylamino]methyl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-3-methylcyclobutyl]amino]-2-oxo-1-phenylethyl]carbamate.

What is the SMILES notation for methyl N-[(1R)-2-[[(2R)-2-[7-[2-[[(2-formamidoacetyl)-propylamino]methyl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-3-methylcyclobutyl]amino]-2-oxo-1-phenylethyl]carbamate?

The canonical SMILES for methyl N-[(1R)-2-[[(2R)-2-[7-[2-[[(2-formamidoacetyl)-propylamino]methyl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-3-methylcyclobutyl]amino]-2-oxo-1-phenylethyl]carbamate is CCCN(Cc1nc2c(ccc3cc(-c4ccc5c(ccc6[nH]c([C@@H]7C(C)CC7NC(=O)[C@H](NC(=O)OC)c7ccccc7)nc65)c4)ccc32)[nH]1)C(=O)CNC=O.

What is the InChIKey of methyl N-[(1R)-2-[[(2R)-2-[7-[2-[[(2-formamidoacetyl)-propylamino]methyl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-3-methylcyclobutyl]amino]-2-oxo-1-phenylethyl]carbamate?

The InChIKey is NUKKRJAPIKJIAG-HKLOJQMPSA-N. The full InChI is InChI=1S/C44H44N8O5/c1-4-18-52(37(54)22-45-24-53)23-36-46-33-16-12-29-20-27(10-14-31(29)40(33)49-36)28-11-15-32-30(21-28)13-17-34-41(32)50-42(47-34)38-25(2)19-35(38)48-43(55)39(51-44(56)57-3)26-8-6-5-7-9-26/h5-17,20-21,24-25,35,38-39H,4,18-19,22-23H2,1-3H3,(H,45,53)(H,46,49)(H,47,50)(H,48,55)(H,51,56)/t25?,35?,38-,39-/m1/s1.

What are the key properties of methyl N-[(1R)-2-[[(2R)-2-[7-[2-[[(2-formamidoacetyl)-propylamino]methyl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-3-methylcyclobutyl]amino]-2-oxo-1-phenylethyl]carbamate?

methyl N-[(1R)-2-[[(2R)-2-[7-[2-[[(2-formamidoacetyl)-propylamino]methyl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-3-methylcyclobutyl]amino]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 764.89 g/mol, XLogP of 6.60, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1R)-2-[[(2R)-2-[7-[2-[[(2-formamidoacetyl)-propylamino]methyl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-3-methylcyclobutyl]amino]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 155070600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).