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

C27H33N3O5 — CID 58342995

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

4-[2-[4-[[2-[tert-butyl(methyl)amino]acetyl]amino]phenyl]ethynyl]-N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]benzamide (PubChem CID 58342995) has the molecular formula C27H33N3O5 and a molecular weight of 479.58 g/mol. Its IUPAC name is 4-[2-[4-[[2-[tert-butyl(methyl)amino]acetyl]amino]phenyl]ethynyl]-N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]benzamide.

Molecular Properties

• Compound Name: 4-[2-[4-[[2-[tert-butyl(methyl)amino]acetyl]amino]phenyl]ethynyl]-N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]benzamide
• PubChem CID: 58342995
• Molecular Formula: C27H33N3O5
• Molecular Weight: 479.58 g/mol
• Exact Mass: 479.24
• IUPAC Name: 4-[2-[4-[[2-[tert-butyl(methyl)amino]acetyl]amino]phenyl]ethynyl]-N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]benzamide
• SMILES: C[C@@H](O)[C@H](NC(=O)c1ccc(C#Cc2ccc(NC(=O)CN(C)C(C)(C)C)cc2)cc1)C(=O)CO
• InChI: InChI=1S/C27H33N3O5/c1-18(32)25(23(33)17-31)29-26(35)21-12-8-19(9-13-21)6-7-20-10-14-22(15-11-20)28-24(34)16-30(5)27(2,3)4/h8-15,18,25,31-32H,16-17H2,1-5H3,(H,28,34)(H,29,35)/t18-,25+/m1/s1
• InChIKey: IETHPNUYAUHXCR-CJAUYULYSA-N
• XLogP: 1.80
• TPSA: 118.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.58
LogP ≤ 5	1.80
H-Bond Donors ≤ 5	4
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 4-[2-[4-[[2-[tert-butyl(methyl)amino]acetyl]amino]phenyl]ethynyl]-N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]benzamide?

The IUPAC name of 4-[2-[4-[[2-[tert-butyl(methyl)amino]acetyl]amino]phenyl]ethynyl]-N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]benzamide (CID 58342995) is 4-[2-[4-[[2-[tert-butyl(methyl)amino]acetyl]amino]phenyl]ethynyl]-N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]benzamide.

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

The canonical SMILES for 4-[2-[4-[[2-[tert-butyl(methyl)amino]acetyl]amino]phenyl]ethynyl]-N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]benzamide is C[C@@H](O)[C@H](NC(=O)c1ccc(C#Cc2ccc(NC(=O)CN(C)C(C)(C)C)cc2)cc1)C(=O)CO.

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

The InChIKey is IETHPNUYAUHXCR-CJAUYULYSA-N. The full InChI is InChI=1S/C27H33N3O5/c1-18(32)25(23(33)17-31)29-26(35)21-12-8-19(9-13-21)6-7-20-10-14-22(15-11-20)28-24(34)16-30(5)27(2,3)4/h8-15,18,25,31-32H,16-17H2,1-5H3,(H,28,34)(H,29,35)/t18-,25+/m1/s1.

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

4-[2-[4-[[2-[tert-butyl(methyl)amino]acetyl]amino]phenyl]ethynyl]-N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]benzamide has a molecular weight of 479.58 g/mol, XLogP of 1.80, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-[[2-[tert-butyl(methyl)amino]acetyl]amino]phenyl]ethynyl]-N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]benzamide is sourced from PubChem (CID 58342995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).