methyl N-[4-[4-[2-amino-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]phenyl]carbamate

C34H41N5O4 — CID 66785969

About methyl N-[4-[4-[2-amino-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]phenyl]carbamate

methyl N-[4-[4-[2-amino-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]phenyl]carbamate (PubChem CID 66785969) has the molecular formula C34H41N5O4 and a molecular weight of 583.73 g/mol. Its IUPAC name is methyl N-[4-[4-[2-amino-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]phenyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[4-[4-[2-amino-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]phenyl]carbamate
• PubChem CID: 66785969
• Molecular Formula: C34H41N5O4
• Molecular Weight: 583.73 g/mol
• Exact Mass: 583.32
• IUPAC Name: methyl N-[4-[4-[2-amino-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]phenyl]carbamate
• SMILES: COCCCn1c(C2CCCN(C(=O)CC(N)Cc3ccc(-c4ccc(NC(=O)OC)cc4)cc3)C2)nc2ccccc21
• InChI: InChI=1S/C34H41N5O4/c1-42-20-6-19-39-31-9-4-3-8-30(31)37-33(39)27-7-5-18-38(23-27)32(40)22-28(35)21-24-10-12-25(13-11-24)26-14-16-29(17-15-26)36-34(41)43-2/h3-4,8-17,27-28H,5-7,18-23,35H2,1-2H3,(H,36,41)
• InChIKey: GZJLYAOFQWYQPH-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 111.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.73
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[4-[2-amino-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]phenyl]carbamate?

The IUPAC name of methyl N-[4-[4-[2-amino-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]phenyl]carbamate (CID 66785969) is methyl N-[4-[4-[2-amino-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]phenyl]carbamate.

What is the SMILES notation for methyl N-[4-[4-[2-amino-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]phenyl]carbamate?

The canonical SMILES for methyl N-[4-[4-[2-amino-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]phenyl]carbamate is COCCCn1c(C2CCCN(C(=O)CC(N)Cc3ccc(-c4ccc(NC(=O)OC)cc4)cc3)C2)nc2ccccc21.

What is the InChIKey of methyl N-[4-[4-[2-amino-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]phenyl]carbamate?

The InChIKey is GZJLYAOFQWYQPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N5O4/c1-42-20-6-19-39-31-9-4-3-8-30(31)37-33(39)27-7-5-18-38(23-27)32(40)22-28(35)21-24-10-12-25(13-11-24)26-14-16-29(17-15-26)36-34(41)43-2/h3-4,8-17,27-28H,5-7,18-23,35H2,1-2H3,(H,36,41).

What are the key properties of methyl N-[4-[4-[2-amino-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]phenyl]carbamate?

methyl N-[4-[4-[2-amino-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]phenyl]carbamate has a molecular weight of 583.73 g/mol, XLogP of 5.58, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[4-[4-[2-amino-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]phenyl]carbamate is sourced from PubChem (CID 66785969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).