methyl N-[2-[[7-[2-[[(2-formamidoacetyl)-propylamino]methyl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]methyl-[(2-methyl-1,3-dioxolan-2-yl)methyl]amino]-2-oxoethyl]carbamate

C39H42N8O7 — CID 134270201

About methyl N-[2-[[7-[2-[[(2-formamidoacetyl)-propylamino]methyl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]methyl-[(2-methyl-1,3-dioxolan-2-yl)methyl]amino]-2-oxoethyl]carbamate

methyl N-[2-[[7-[2-[[(2-formamidoacetyl)-propylamino]methyl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]methyl-[(2-methyl-1,3-dioxolan-2-yl)methyl]amino]-2-oxoethyl]carbamate (PubChem CID 134270201) has the molecular formula C39H42N8O7 and a molecular weight of 734.81 g/mol. Its IUPAC name is methyl N-[2-[[7-[2-[[(2-formamidoacetyl)-propylamino]methyl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]methyl-[(2-methyl-1,3-dioxolan-2-yl)methyl]amino]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[2-[[7-[2-[[(2-formamidoacetyl)-propylamino]methyl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]methyl-[(2-methyl-1,3-dioxolan-2-yl)methyl]amino]-2-oxoethyl]carbamate
• PubChem CID: 134270201
• Molecular Formula: C39H42N8O7
• Molecular Weight: 734.81 g/mol
• Exact Mass: 734.32
• IUPAC Name: methyl N-[2-[[7-[2-[[(2-formamidoacetyl)-propylamino]methyl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]methyl-[(2-methyl-1,3-dioxolan-2-yl)methyl]amino]-2-oxoethyl]carbamate
• SMILES: CCCN(Cc1nc2c(ccc3cc(-c4ccc5c(ccc6[nH]c(CN(CC7(C)OCCO7)C(=O)CNC(=O)OC)nc65)c4)ccc32)[nH]1)C(=O)CNC=O
• InChI: InChI=1S/C39H42N8O7/c1-4-13-46(34(49)18-40-23-48)20-32-42-30-11-7-26-16-24(5-9-28(26)36(30)44-32)25-6-10-29-27(17-25)8-12-31-37(29)45-33(43-31)21-47(22-39(2)53-14-15-54-39)35(50)19-41-38(51)52-3/h5-12,16-17,23H,4,13-15,18-22H2,1-3H3,(H,40,48)(H,41,51)(H,42,44)(H,43,45)
• InChIKey: GJYFWMKFPMMAQO-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 183.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	734.81
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[[7-[2-[[(2-formamidoacetyl)-propylamino]methyl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]methyl-[(2-methyl-1,3-dioxolan-2-yl)methyl]amino]-2-oxoethyl]carbamate?

The IUPAC name of methyl N-[2-[[7-[2-[[(2-formamidoacetyl)-propylamino]methyl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]methyl-[(2-methyl-1,3-dioxolan-2-yl)methyl]amino]-2-oxoethyl]carbamate (CID 134270201) is methyl N-[2-[[7-[2-[[(2-formamidoacetyl)-propylamino]methyl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]methyl-[(2-methyl-1,3-dioxolan-2-yl)methyl]amino]-2-oxoethyl]carbamate.

What is the SMILES notation for methyl N-[2-[[7-[2-[[(2-formamidoacetyl)-propylamino]methyl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]methyl-[(2-methyl-1,3-dioxolan-2-yl)methyl]amino]-2-oxoethyl]carbamate?

The canonical SMILES for methyl N-[2-[[7-[2-[[(2-formamidoacetyl)-propylamino]methyl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]methyl-[(2-methyl-1,3-dioxolan-2-yl)methyl]amino]-2-oxoethyl]carbamate is CCCN(Cc1nc2c(ccc3cc(-c4ccc5c(ccc6[nH]c(CN(CC7(C)OCCO7)C(=O)CNC(=O)OC)nc65)c4)ccc32)[nH]1)C(=O)CNC=O.

What is the InChIKey of methyl N-[2-[[7-[2-[[(2-formamidoacetyl)-propylamino]methyl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]methyl-[(2-methyl-1,3-dioxolan-2-yl)methyl]amino]-2-oxoethyl]carbamate?

The InChIKey is GJYFWMKFPMMAQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42N8O7/c1-4-13-46(34(49)18-40-23-48)20-32-42-30-11-7-26-16-24(5-9-28(26)36(30)44-32)25-6-10-29-27(17-25)8-12-31-37(29)45-33(43-31)21-47(22-39(2)53-14-15-54-39)35(50)19-41-38(51)52-3/h5-12,16-17,23H,4,13-15,18-22H2,1-3H3,(H,40,48)(H,41,51)(H,42,44)(H,43,45).

What are the key properties of methyl N-[2-[[7-[2-[[(2-formamidoacetyl)-propylamino]methyl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]methyl-[(2-methyl-1,3-dioxolan-2-yl)methyl]amino]-2-oxoethyl]carbamate?

methyl N-[2-[[7-[2-[[(2-formamidoacetyl)-propylamino]methyl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]methyl-[(2-methyl-1,3-dioxolan-2-yl)methyl]amino]-2-oxoethyl]carbamate has a molecular weight of 734.81 g/mol, XLogP of 4.34, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-[[7-[2-[[(2-formamidoacetyl)-propylamino]methyl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]methyl-[(2-methyl-1,3-dioxolan-2-yl)methyl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 134270201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).