methyl N-[2-[[5-[4-[4-[2-[[(2-formamidoacetyl)-propylamino]methyl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate

C37H42N8O5 — CID 134422355

About methyl N-[2-[[5-[4-[4-[2-[[(2-formamidoacetyl)-propylamino]methyl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate

methyl N-[2-[[5-[4-[4-[2-[[(2-formamidoacetyl)-propylamino]methyl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate (PubChem CID 134422355) has the molecular formula C37H42N8O5 and a molecular weight of 678.79 g/mol. Its IUPAC name is methyl N-[2-[[5-[4-[4-[2-[[(2-formamidoacetyl)-propylamino]methyl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[2-[[5-[4-[4-[2-[[(2-formamidoacetyl)-propylamino]methyl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate
• PubChem CID: 134422355
• Molecular Formula: C37H42N8O5
• Molecular Weight: 678.79 g/mol
• Exact Mass: 678.33
• IUPAC Name: methyl N-[2-[[5-[4-[4-[2-[[(2-formamidoacetyl)-propylamino]methyl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate
• SMILES: CCCN(Cc1ncc(-c2ccc(-c3ccc(-c4ccc5nc(CN(CCC)C(=O)CNC=O)[nH]c5c4)cc3)cc2)[nH]1)C(=O)CNC(=O)OC
• InChI: InChI=1S/C37H42N8O5/c1-4-16-44(36(48)21-40-37(49)50-3)22-33-39-19-32(43-33)28-12-10-26(11-13-28)25-6-8-27(9-7-25)29-14-15-30-31(18-29)42-34(41-30)23-45(17-5-2)35(47)20-38-24-46/h6-15,18-19,24H,4-5,16-17,20-23H2,1-3H3,(H,38,46)(H,39,43)(H,40,49)(H,41,42)
• InChIKey: KGQCMQQWKWSFQY-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 165.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	678.79
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	4
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-[2-[[5-[4-[4-[2-[[(2-formamidoacetyl)-propylamino]methyl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate?

The IUPAC name of methyl N-[2-[[5-[4-[4-[2-[[(2-formamidoacetyl)-propylamino]methyl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate (CID 134422355) is methyl N-[2-[[5-[4-[4-[2-[[(2-formamidoacetyl)-propylamino]methyl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate.

What is the SMILES notation for methyl N-[2-[[5-[4-[4-[2-[[(2-formamidoacetyl)-propylamino]methyl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate?

The canonical SMILES for methyl N-[2-[[5-[4-[4-[2-[[(2-formamidoacetyl)-propylamino]methyl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate is CCCN(Cc1ncc(-c2ccc(-c3ccc(-c4ccc5nc(CN(CCC)C(=O)CNC=O)[nH]c5c4)cc3)cc2)[nH]1)C(=O)CNC(=O)OC.

What is the InChIKey of methyl N-[2-[[5-[4-[4-[2-[[(2-formamidoacetyl)-propylamino]methyl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate?

The InChIKey is KGQCMQQWKWSFQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42N8O5/c1-4-16-44(36(48)21-40-37(49)50-3)22-33-39-19-32(43-33)28-12-10-26(11-13-28)25-6-8-27(9-7-25)29-14-15-30-31(18-29)42-34(41-30)23-45(17-5-2)35(47)20-38-24-46/h6-15,18-19,24H,4-5,16-17,20-23H2,1-3H3,(H,38,46)(H,39,43)(H,40,49)(H,41,42).

What are the key properties of methyl N-[2-[[5-[4-[4-[2-[[(2-formamidoacetyl)-propylamino]methyl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate?

methyl N-[2-[[5-[4-[4-[2-[[(2-formamidoacetyl)-propylamino]methyl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate has a molecular weight of 678.79 g/mol, XLogP of 4.87, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-[[5-[4-[4-[2-[[(2-formamidoacetyl)-propylamino]methyl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate is sourced from PubChem (CID 134422355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).