[(3R,4S)-4-amino-1-(4-aminoperoxyphenyl)pyrrolidin-3-yl]-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]methanone

C27H36N6O4 — CID 87152553

About [(3R,4S)-4-amino-1-(4-aminoperoxyphenyl)pyrrolidin-3-yl]-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]methanone

[(3R,4S)-4-amino-1-(4-aminoperoxyphenyl)pyrrolidin-3-yl]-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]methanone (PubChem CID 87152553) has the molecular formula C27H36N6O4 and a molecular weight of 508.62 g/mol. Its IUPAC name is [(3R,4S)-4-amino-1-(4-aminoperoxyphenyl)pyrrolidin-3-yl]-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [(3R,4S)-4-amino-1-(4-aminoperoxyphenyl)pyrrolidin-3-yl]-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]methanone
• PubChem CID: 87152553
• Molecular Formula: C27H36N6O4
• Molecular Weight: 508.62 g/mol
• Exact Mass: 508.28
• IUPAC Name: [(3R,4S)-4-amino-1-(4-aminoperoxyphenyl)pyrrolidin-3-yl]-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]methanone
• SMILES: COCCCn1c([C@@H]2CCCN(C(=O)[C@@H]3CN(c4ccc(OON)cc4)C[C@H]3N)C2)nc2ccccc21
• InChI: InChI=1S/C27H36N6O4/c1-35-15-5-14-33-25-8-3-2-7-24(25)30-26(33)19-6-4-13-31(16-19)27(34)22-17-32(18-23(22)28)20-9-11-21(12-10-20)36-37-29/h2-3,7-12,19,22-23H,4-6,13-18,28-29H2,1H3/t19-,22-,23-/m1/s1
• InChIKey: BGFYLBYNYKTGIX-UEVCKROQSA-N
• XLogP: 2.43
• TPSA: 121.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.62
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-4-amino-1-(4-aminoperoxyphenyl)pyrrolidin-3-yl]-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]methanone?

The IUPAC name of [(3R,4S)-4-amino-1-(4-aminoperoxyphenyl)pyrrolidin-3-yl]-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]methanone (CID 87152553) is [(3R,4S)-4-amino-1-(4-aminoperoxyphenyl)pyrrolidin-3-yl]-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]methanone.

What is the SMILES notation for [(3R,4S)-4-amino-1-(4-aminoperoxyphenyl)pyrrolidin-3-yl]-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]methanone?

The canonical SMILES for [(3R,4S)-4-amino-1-(4-aminoperoxyphenyl)pyrrolidin-3-yl]-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]methanone is COCCCn1c([C@@H]2CCCN(C(=O)[C@@H]3CN(c4ccc(OON)cc4)C[C@H]3N)C2)nc2ccccc21.

What is the InChIKey of [(3R,4S)-4-amino-1-(4-aminoperoxyphenyl)pyrrolidin-3-yl]-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]methanone?

The InChIKey is BGFYLBYNYKTGIX-UEVCKROQSA-N. The full InChI is InChI=1S/C27H36N6O4/c1-35-15-5-14-33-25-8-3-2-7-24(25)30-26(33)19-6-4-13-31(16-19)27(34)22-17-32(18-23(22)28)20-9-11-21(12-10-20)36-37-29/h2-3,7-12,19,22-23H,4-6,13-18,28-29H2,1H3/t19-,22-,23-/m1/s1.

What are the key properties of [(3R,4S)-4-amino-1-(4-aminoperoxyphenyl)pyrrolidin-3-yl]-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]methanone?

[(3R,4S)-4-amino-1-(4-aminoperoxyphenyl)pyrrolidin-3-yl]-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]methanone has a molecular weight of 508.62 g/mol, XLogP of 2.43, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S)-4-amino-1-(4-aminoperoxyphenyl)pyrrolidin-3-yl]-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 87152553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).