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

C32H40N4O5 — CID 58343066

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

N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[4-[[2-(4-piperidin-1-ylpiperidin-1-yl)acetyl]amino]phenyl]ethynyl]benzamide (PubChem CID 58343066) has the molecular formula C32H40N4O5 and a molecular weight of 560.70 g/mol. Its IUPAC name is N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[4-[[2-(4-piperidin-1-ylpiperidin-1-yl)acetyl]amino]phenyl]ethynyl]benzamide.

Molecular Properties

• Compound Name: N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[4-[[2-(4-piperidin-1-ylpiperidin-1-yl)acetyl]amino]phenyl]ethynyl]benzamide
• PubChem CID: 58343066
• Molecular Formula: C32H40N4O5
• Molecular Weight: 560.70 g/mol
• Exact Mass: 560.30
• IUPAC Name: N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[4-[[2-(4-piperidin-1-ylpiperidin-1-yl)acetyl]amino]phenyl]ethynyl]benzamide
• SMILES: C[C@@H](O)[C@H](NC(=O)c1ccc(C#Cc2ccc(NC(=O)CN3CCC(N4CCCCC4)CC3)cc2)cc1)C(=O)CO
• InChI: InChI=1S/C32H40N4O5/c1-23(38)31(29(39)22-37)34-32(41)26-11-7-24(8-12-26)5-6-25-9-13-27(14-10-25)33-30(40)21-35-19-15-28(16-20-35)36-17-3-2-4-18-36/h7-14,23,28,31,37-38H,2-4,15-22H2,1H3,(H,33,40)(H,34,41)/t23-,31+/m1/s1
• InChIKey: KDBFJQHYHKVZCQ-IPBJYNAHSA-N
• XLogP: 2.02
• TPSA: 122.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.70
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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-[[2-(4-piperidin-1-ylpiperidin-1-yl)acetyl]amino]phenyl]ethynyl]benzamide?

The IUPAC name of N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[4-[[2-(4-piperidin-1-ylpiperidin-1-yl)acetyl]amino]phenyl]ethynyl]benzamide (CID 58343066) is N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[4-[[2-(4-piperidin-1-ylpiperidin-1-yl)acetyl]amino]phenyl]ethynyl]benzamide.

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

The canonical SMILES for N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[4-[[2-(4-piperidin-1-ylpiperidin-1-yl)acetyl]amino]phenyl]ethynyl]benzamide is C[C@@H](O)[C@H](NC(=O)c1ccc(C#Cc2ccc(NC(=O)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-[[2-(4-piperidin-1-ylpiperidin-1-yl)acetyl]amino]phenyl]ethynyl]benzamide?

The InChIKey is KDBFJQHYHKVZCQ-IPBJYNAHSA-N. The full InChI is InChI=1S/C32H40N4O5/c1-23(38)31(29(39)22-37)34-32(41)26-11-7-24(8-12-26)5-6-25-9-13-27(14-10-25)33-30(40)21-35-19-15-28(16-20-35)36-17-3-2-4-18-36/h7-14,23,28,31,37-38H,2-4,15-22H2,1H3,(H,33,40)(H,34,41)/t23-,31+/m1/s1.

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

N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[4-[[2-(4-piperidin-1-ylpiperidin-1-yl)acetyl]amino]phenyl]ethynyl]benzamide has a molecular weight of 560.70 g/mol, XLogP of 2.02, 9 rotatable bonds, 4 hydrogen bond donors, and 7 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-[[2-(4-piperidin-1-ylpiperidin-1-yl)acetyl]amino]phenyl]ethynyl]benzamide is sourced from PubChem (CID 58343066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).