N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]phenyl]ethynyl]benzamide

C31H39N3O4 — CID 58343413

About N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]phenyl]ethynyl]benzamide

N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]phenyl]ethynyl]benzamide (PubChem CID 58343413) has the molecular formula C31H39N3O4 and a molecular weight of 517.67 g/mol. Its IUPAC name is N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]phenyl]ethynyl]benzamide.

Molecular Properties

• Compound Name: N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]phenyl]ethynyl]benzamide
• PubChem CID: 58343413
• Molecular Formula: C31H39N3O4
• Molecular Weight: 517.67 g/mol
• Exact Mass: 517.29
• IUPAC Name: N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]phenyl]ethynyl]benzamide
• SMILES: C[C@@H](O)[C@H](NC(=O)c1ccc(C#Cc2ccc(CN3CCC(N4CCCCC4)CC3)cc2)cc1)C(=O)CO
• InChI: InChI=1S/C31H39N3O4/c1-23(36)30(29(37)22-35)32-31(38)27-13-11-25(12-14-27)6-5-24-7-9-26(10-8-24)21-33-19-15-28(16-20-33)34-17-3-2-4-18-34/h7-14,23,28,30,35-36H,2-4,15-22H2,1H3,(H,32,38)/t23-,30+/m1/s1
• InChIKey: WFYDMZNSZBEMTR-DJUQAAIZSA-N
• XLogP: 2.58
• TPSA: 93.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.67
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]phenyl]ethynyl]benzamide?

The IUPAC name of N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]phenyl]ethynyl]benzamide (CID 58343413) is N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]phenyl]ethynyl]benzamide.

What is the SMILES notation for N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]phenyl]ethynyl]benzamide?

The canonical SMILES for N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]phenyl]ethynyl]benzamide is C[C@@H](O)[C@H](NC(=O)c1ccc(C#Cc2ccc(CN3CCC(N4CCCCC4)CC3)cc2)cc1)C(=O)CO.

What is the InChIKey of N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]phenyl]ethynyl]benzamide?

The InChIKey is WFYDMZNSZBEMTR-DJUQAAIZSA-N. The full InChI is InChI=1S/C31H39N3O4/c1-23(36)30(29(37)22-35)32-31(38)27-13-11-25(12-14-27)6-5-24-7-9-26(10-8-24)21-33-19-15-28(16-20-33)34-17-3-2-4-18-34/h7-14,23,28,30,35-36H,2-4,15-22H2,1H3,(H,32,38)/t23-,30+/m1/s1.

What are the key properties of N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]phenyl]ethynyl]benzamide?

N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]phenyl]ethynyl]benzamide has a molecular weight of 517.67 g/mol, XLogP of 2.58, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]phenyl]ethynyl]benzamide is sourced from PubChem (CID 58343413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).