[(3R,4S)-4-amino-1-(5-phenylfuran-2-carbonyl)pyrrolidin-3-yl]-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]methanone

C32H37N5O4 — CID 66786509

About [(3R,4S)-4-amino-1-(5-phenylfuran-2-carbonyl)pyrrolidin-3-yl]-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]methanone

[(3R,4S)-4-amino-1-(5-phenylfuran-2-carbonyl)pyrrolidin-3-yl]-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]methanone (PubChem CID 66786509) has the molecular formula C32H37N5O4 and a molecular weight of 555.68 g/mol. Its IUPAC name is [(3R,4S)-4-amino-1-(5-phenylfuran-2-carbonyl)pyrrolidin-3-yl]-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [(3R,4S)-4-amino-1-(5-phenylfuran-2-carbonyl)pyrrolidin-3-yl]-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]methanone
• PubChem CID: 66786509
• Molecular Formula: C32H37N5O4
• Molecular Weight: 555.68 g/mol
• Exact Mass: 555.28
• IUPAC Name: [(3R,4S)-4-amino-1-(5-phenylfuran-2-carbonyl)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(C(=O)c4ccc(-c5ccccc5)o4)C[C@H]3N)C2)nc2ccccc21
• InChI: InChI=1S/C32H37N5O4/c1-40-18-8-17-37-27-13-6-5-12-26(27)34-30(37)23-11-7-16-35(19-23)31(38)24-20-36(21-25(24)33)32(39)29-15-14-28(41-29)22-9-3-2-4-10-22/h2-6,9-10,12-15,23-25H,7-8,11,16-21,33H2,1H3/t23-,24-,25-/m1/s1
• InChIKey: GPZKXRIYOAFWID-UBFVSLLYSA-N
• XLogP: 4.14
• TPSA: 106.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.68
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	1
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 [(3R,4S)-4-amino-1-(5-phenylfuran-2-carbonyl)pyrrolidin-3-yl]-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]methanone?

The IUPAC name of [(3R,4S)-4-amino-1-(5-phenylfuran-2-carbonyl)pyrrolidin-3-yl]-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]methanone (CID 66786509) is [(3R,4S)-4-amino-1-(5-phenylfuran-2-carbonyl)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-(5-phenylfuran-2-carbonyl)pyrrolidin-3-yl]-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]methanone?

The canonical SMILES for [(3R,4S)-4-amino-1-(5-phenylfuran-2-carbonyl)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(C(=O)c4ccc(-c5ccccc5)o4)C[C@H]3N)C2)nc2ccccc21.

What is the InChIKey of [(3R,4S)-4-amino-1-(5-phenylfuran-2-carbonyl)pyrrolidin-3-yl]-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]methanone?

The InChIKey is GPZKXRIYOAFWID-UBFVSLLYSA-N. The full InChI is InChI=1S/C32H37N5O4/c1-40-18-8-17-37-27-13-6-5-12-26(27)34-30(37)23-11-7-16-35(19-23)31(38)24-20-36(21-25(24)33)32(39)29-15-14-28(41-29)22-9-3-2-4-10-22/h2-6,9-10,12-15,23-25H,7-8,11,16-21,33H2,1H3/t23-,24-,25-/m1/s1.

What are the key properties of [(3R,4S)-4-amino-1-(5-phenylfuran-2-carbonyl)pyrrolidin-3-yl]-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]methanone?

[(3R,4S)-4-amino-1-(5-phenylfuran-2-carbonyl)pyrrolidin-3-yl]-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]methanone has a molecular weight of 555.68 g/mol, XLogP of 4.14, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S)-4-amino-1-(5-phenylfuran-2-carbonyl)pyrrolidin-3-yl]-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 66786509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).