methyl 4-[(3S,4R)-3-amino-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidine-1-carbonyl]pyrrolidine-1-carbonyl]benzoate

C30H37N5O5 — CID 66785610

About methyl 4-[(3S,4R)-3-amino-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidine-1-carbonyl]pyrrolidine-1-carbonyl]benzoate

methyl 4-[(3S,4R)-3-amino-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidine-1-carbonyl]pyrrolidine-1-carbonyl]benzoate (PubChem CID 66785610) has the molecular formula C30H37N5O5 and a molecular weight of 547.66 g/mol. Its IUPAC name is methyl 4-[(3S,4R)-3-amino-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidine-1-carbonyl]pyrrolidine-1-carbonyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[(3S,4R)-3-amino-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidine-1-carbonyl]pyrrolidine-1-carbonyl]benzoate
• PubChem CID: 66785610
• Molecular Formula: C30H37N5O5
• Molecular Weight: 547.66 g/mol
• Exact Mass: 547.28
• IUPAC Name: methyl 4-[(3S,4R)-3-amino-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidine-1-carbonyl]pyrrolidine-1-carbonyl]benzoate
• SMILES: COCCCn1c(C2CCCN(C(=O)[C@@H]3CN(C(=O)c4ccc(C(=O)OC)cc4)C[C@H]3N)C2)nc2ccccc21
• InChI: InChI=1S/C30H37N5O5/c1-39-16-6-15-35-26-9-4-3-8-25(26)32-27(35)22-7-5-14-33(17-22)29(37)23-18-34(19-24(23)31)28(36)20-10-12-21(13-11-20)30(38)40-2/h3-4,8-13,22-24H,5-7,14-19,31H2,1-2H3/t22?,23-,24-/m1/s1
• InChIKey: YGXLGTAQZHIYIK-HEYJASKDSA-N
• XLogP: 2.66
• TPSA: 119.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.66
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3S,4R)-3-amino-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidine-1-carbonyl]pyrrolidine-1-carbonyl]benzoate?

The IUPAC name of methyl 4-[(3S,4R)-3-amino-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidine-1-carbonyl]pyrrolidine-1-carbonyl]benzoate (CID 66785610) is methyl 4-[(3S,4R)-3-amino-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidine-1-carbonyl]pyrrolidine-1-carbonyl]benzoate.

What is the SMILES notation for methyl 4-[(3S,4R)-3-amino-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidine-1-carbonyl]pyrrolidine-1-carbonyl]benzoate?

The canonical SMILES for methyl 4-[(3S,4R)-3-amino-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidine-1-carbonyl]pyrrolidine-1-carbonyl]benzoate is COCCCn1c(C2CCCN(C(=O)[C@@H]3CN(C(=O)c4ccc(C(=O)OC)cc4)C[C@H]3N)C2)nc2ccccc21.

What is the InChIKey of methyl 4-[(3S,4R)-3-amino-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidine-1-carbonyl]pyrrolidine-1-carbonyl]benzoate?

The InChIKey is YGXLGTAQZHIYIK-HEYJASKDSA-N. The full InChI is InChI=1S/C30H37N5O5/c1-39-16-6-15-35-26-9-4-3-8-25(26)32-27(35)22-7-5-14-33(17-22)29(37)23-18-34(19-24(23)31)28(36)20-10-12-21(13-11-20)30(38)40-2/h3-4,8-13,22-24H,5-7,14-19,31H2,1-2H3/t22?,23-,24-/m1/s1.

What are the key properties of methyl 4-[(3S,4R)-3-amino-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidine-1-carbonyl]pyrrolidine-1-carbonyl]benzoate?

methyl 4-[(3S,4R)-3-amino-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidine-1-carbonyl]pyrrolidine-1-carbonyl]benzoate has a molecular weight of 547.66 g/mol, XLogP of 2.66, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(3S,4R)-3-amino-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidine-1-carbonyl]pyrrolidine-1-carbonyl]benzoate is sourced from PubChem (CID 66785610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).