[(3R,4S)-3-amino-4-hydroxypyrrolidin-1-yl]-[3-[(1S)-1-(2-tert-butyl-1-benzofuran-7-yl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone

C28H43N3O5 — CID 68993137

About [(3R,4S)-3-amino-4-hydroxypyrrolidin-1-yl]-[3-[(1S)-1-(2-tert-butyl-1-benzofuran-7-yl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone

[(3R,4S)-3-amino-4-hydroxypyrrolidin-1-yl]-[3-[(1S)-1-(2-tert-butyl-1-benzofuran-7-yl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone (PubChem CID 68993137) has the molecular formula C28H43N3O5 and a molecular weight of 501.67 g/mol. Its IUPAC name is [(3R,4S)-3-amino-4-hydroxypyrrolidin-1-yl]-[3-[(1S)-1-(2-tert-butyl-1-benzofuran-7-yl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [(3R,4S)-3-amino-4-hydroxypyrrolidin-1-yl]-[3-[(1S)-1-(2-tert-butyl-1-benzofuran-7-yl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone
• PubChem CID: 68993137
• Molecular Formula: C28H43N3O5
• Molecular Weight: 501.67 g/mol
• Exact Mass: 501.32
• IUPAC Name: [(3R,4S)-3-amino-4-hydroxypyrrolidin-1-yl]-[3-[(1S)-1-(2-tert-butyl-1-benzofuran-7-yl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone
• SMILES: COCCCC[C@@](O)(c1cccc2cc(C(C)(C)C)oc12)C1CCCN(C(=O)N2C[C@@H](N)[C@@H](O)C2)C1
• InChI: InChI=1S/C28H43N3O5/c1-27(2,3)24-15-19-9-7-11-21(25(19)36-24)28(34,12-5-6-14-35-4)20-10-8-13-30(16-20)26(33)31-17-22(29)23(32)18-31/h7,9,11,15,20,22-23,32,34H,5-6,8,10,12-14,16-18,29H2,1-4H3/t20?,22-,23+,28+/m1/s1
• InChIKey: ZPKGGXLGDUOABR-FFUKVTOQSA-N
• XLogP: 3.57
• TPSA: 112.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.67
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-3-amino-4-hydroxypyrrolidin-1-yl]-[3-[(1S)-1-(2-tert-butyl-1-benzofuran-7-yl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone?

The IUPAC name of [(3R,4S)-3-amino-4-hydroxypyrrolidin-1-yl]-[3-[(1S)-1-(2-tert-butyl-1-benzofuran-7-yl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone (CID 68993137) is [(3R,4S)-3-amino-4-hydroxypyrrolidin-1-yl]-[3-[(1S)-1-(2-tert-butyl-1-benzofuran-7-yl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone.

What is the SMILES notation for [(3R,4S)-3-amino-4-hydroxypyrrolidin-1-yl]-[3-[(1S)-1-(2-tert-butyl-1-benzofuran-7-yl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone?

The canonical SMILES for [(3R,4S)-3-amino-4-hydroxypyrrolidin-1-yl]-[3-[(1S)-1-(2-tert-butyl-1-benzofuran-7-yl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone is COCCCC[C@@](O)(c1cccc2cc(C(C)(C)C)oc12)C1CCCN(C(=O)N2C[C@@H](N)[C@@H](O)C2)C1.

What is the InChIKey of [(3R,4S)-3-amino-4-hydroxypyrrolidin-1-yl]-[3-[(1S)-1-(2-tert-butyl-1-benzofuran-7-yl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone?

The InChIKey is ZPKGGXLGDUOABR-FFUKVTOQSA-N. The full InChI is InChI=1S/C28H43N3O5/c1-27(2,3)24-15-19-9-7-11-21(25(19)36-24)28(34,12-5-6-14-35-4)20-10-8-13-30(16-20)26(33)31-17-22(29)23(32)18-31/h7,9,11,15,20,22-23,32,34H,5-6,8,10,12-14,16-18,29H2,1-4H3/t20?,22-,23+,28+/m1/s1.

What are the key properties of [(3R,4S)-3-amino-4-hydroxypyrrolidin-1-yl]-[3-[(1S)-1-(2-tert-butyl-1-benzofuran-7-yl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone?

[(3R,4S)-3-amino-4-hydroxypyrrolidin-1-yl]-[3-[(1S)-1-(2-tert-butyl-1-benzofuran-7-yl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone has a molecular weight of 501.67 g/mol, XLogP of 3.57, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S)-3-amino-4-hydroxypyrrolidin-1-yl]-[3-[(1S)-1-(2-tert-butyl-1-benzofuran-7-yl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone is sourced from PubChem (CID 68993137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).