2-(2-amino-2-oxoethyl)-4-[4-[2-[4-[[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]carbamoyl]phenyl]ethynyl]phenyl]-4-oxobutanoic acid

C26H26N2O8 — CID 58342919

About 2-(2-amino-2-oxoethyl)-4-[4-[2-[4-[[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]carbamoyl]phenyl]ethynyl]phenyl]-4-oxobutanoic acid

2-(2-amino-2-oxoethyl)-4-[4-[2-[4-[[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]carbamoyl]phenyl]ethynyl]phenyl]-4-oxobutanoic acid (PubChem CID 58342919) has the molecular formula C26H26N2O8 and a molecular weight of 494.50 g/mol. Its IUPAC name is 2-(2-amino-2-oxoethyl)-4-[4-[2-[4-[[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]carbamoyl]phenyl]ethynyl]phenyl]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 2-(2-amino-2-oxoethyl)-4-[4-[2-[4-[[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]carbamoyl]phenyl]ethynyl]phenyl]-4-oxobutanoic acid
• PubChem CID: 58342919
• Molecular Formula: C26H26N2O8
• Molecular Weight: 494.50 g/mol
• Exact Mass: 494.17
• IUPAC Name: 2-(2-amino-2-oxoethyl)-4-[4-[2-[4-[[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]carbamoyl]phenyl]ethynyl]phenyl]-4-oxobutanoic acid
• SMILES: C[C@@H](O)[C@H](NC(=O)c1ccc(C#Cc2ccc(C(=O)CC(CC(N)=O)C(=O)O)cc2)cc1)C(=O)CO
• InChI: InChI=1S/C26H26N2O8/c1-15(30)24(22(32)14-29)28-25(34)19-10-6-17(7-11-19)3-2-16-4-8-18(9-5-16)21(31)12-20(26(35)36)13-23(27)33/h4-11,15,20,24,29-30H,12-14H2,1H3,(H2,27,33)(H,28,34)(H,35,36)/t15-,20?,24+/m1/s1
• InChIKey: AEAIVOGZJRPCPX-OYBOJAEASA-N
• XLogP: 0.28
• TPSA: 184.09 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.50
LogP ≤ 5	0.28
H-Bond Donors ≤ 5	5
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 2-(2-amino-2-oxoethyl)-4-[4-[2-[4-[[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]carbamoyl]phenyl]ethynyl]phenyl]-4-oxobutanoic acid?

The IUPAC name of 2-(2-amino-2-oxoethyl)-4-[4-[2-[4-[[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]carbamoyl]phenyl]ethynyl]phenyl]-4-oxobutanoic acid (CID 58342919) is 2-(2-amino-2-oxoethyl)-4-[4-[2-[4-[[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]carbamoyl]phenyl]ethynyl]phenyl]-4-oxobutanoic acid.

What is the SMILES notation for 2-(2-amino-2-oxoethyl)-4-[4-[2-[4-[[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]carbamoyl]phenyl]ethynyl]phenyl]-4-oxobutanoic acid?

The canonical SMILES for 2-(2-amino-2-oxoethyl)-4-[4-[2-[4-[[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]carbamoyl]phenyl]ethynyl]phenyl]-4-oxobutanoic acid is C[C@@H](O)[C@H](NC(=O)c1ccc(C#Cc2ccc(C(=O)CC(CC(N)=O)C(=O)O)cc2)cc1)C(=O)CO.

What is the InChIKey of 2-(2-amino-2-oxoethyl)-4-[4-[2-[4-[[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]carbamoyl]phenyl]ethynyl]phenyl]-4-oxobutanoic acid?

The InChIKey is AEAIVOGZJRPCPX-OYBOJAEASA-N. The full InChI is InChI=1S/C26H26N2O8/c1-15(30)24(22(32)14-29)28-25(34)19-10-6-17(7-11-19)3-2-16-4-8-18(9-5-16)21(31)12-20(26(35)36)13-23(27)33/h4-11,15,20,24,29-30H,12-14H2,1H3,(H2,27,33)(H,28,34)(H,35,36)/t15-,20?,24+/m1/s1.

What are the key properties of 2-(2-amino-2-oxoethyl)-4-[4-[2-[4-[[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]carbamoyl]phenyl]ethynyl]phenyl]-4-oxobutanoic acid?

2-(2-amino-2-oxoethyl)-4-[4-[2-[4-[[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]carbamoyl]phenyl]ethynyl]phenyl]-4-oxobutanoic acid has a molecular weight of 494.50 g/mol, XLogP of 0.28, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-amino-2-oxoethyl)-4-[4-[2-[4-[[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]carbamoyl]phenyl]ethynyl]phenyl]-4-oxobutanoic acid is sourced from PubChem (CID 58342919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).