(2R)-3-[[(2R)-2-carboxy-2-[[2-(3-hydroxyquinolin-2-yl)-1,3-oxazole-4-carbonyl]amino]ethyl]disulfanyl]-2-[[2-(3-hydroxyquinolin-2-yl)-1,3-oxazole-4-carbonyl]amino]propanoic acid

C32H24N6O10S2 — CID 156581811

About (2R)-3-[[(2R)-2-carboxy-2-[[2-(3-hydroxyquinolin-2-yl)-1,3-oxazole-4-carbonyl]amino]ethyl]disulfanyl]-2-[[2-(3-hydroxyquinolin-2-yl)-1,3-oxazole-4-carbonyl]amino]propanoic acid

(2R)-3-[[(2R)-2-carboxy-2-[[2-(3-hydroxyquinolin-2-yl)-1,3-oxazole-4-carbonyl]amino]ethyl]disulfanyl]-2-[[2-(3-hydroxyquinolin-2-yl)-1,3-oxazole-4-carbonyl]amino]propanoic acid (PubChem CID 156581811) has the molecular formula C32H24N6O10S2 and a molecular weight of 716.71 g/mol. Its IUPAC name is (2R)-3-[[(2R)-2-carboxy-2-[[2-(3-hydroxyquinolin-2-yl)-1,3-oxazole-4-carbonyl]amino]ethyl]disulfanyl]-2-[[2-(3-hydroxyquinolin-2-yl)-1,3-oxazole-4-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2R)-3-[[(2R)-2-carboxy-2-[[2-(3-hydroxyquinolin-2-yl)-1,3-oxazole-4-carbonyl]amino]ethyl]disulfanyl]-2-[[2-(3-hydroxyquinolin-2-yl)-1,3-oxazole-4-carbonyl]amino]propanoic acid
• PubChem CID: 156581811
• Molecular Formula: C32H24N6O10S2
• Molecular Weight: 716.71 g/mol
• Exact Mass: 716.10
• IUPAC Name: (2R)-3-[[(2R)-2-carboxy-2-[[2-(3-hydroxyquinolin-2-yl)-1,3-oxazole-4-carbonyl]amino]ethyl]disulfanyl]-2-[[2-(3-hydroxyquinolin-2-yl)-1,3-oxazole-4-carbonyl]amino]propanoic acid
• SMILES: O=C(N[C@@H](CSSC[C@H](NC(=O)c1coc(-c2nc3ccccc3cc2O)n1)C(=O)O)C(=O)O)c1coc(-c2nc3ccccc3cc2O)n1
• InChI: InChI=1S/C32H24N6O10S2/c39-23-9-15-5-1-3-7-17(15)33-25(23)29-37-19(11-47-29)27(41)35-21(31(43)44)13-49-50-14-22(32(45)46)36-28(42)20-12-48-30(38-20)26-24(40)10-16-6-2-4-8-18(16)34-26/h1-12,21-22,39-40H,13-14H2,(H,35,41)(H,36,42)(H,43,44)(H,45,46)/t21-,22-/m0/s1
• InChIKey: GLIUKFPZRDBCLR-VXKWHMMOSA-N
• XLogP: 3.95
• TPSA: 251.10 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	716.71
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[[(2R)-2-carboxy-2-[[2-(3-hydroxyquinolin-2-yl)-1,3-oxazole-4-carbonyl]amino]ethyl]disulfanyl]-2-[[2-(3-hydroxyquinolin-2-yl)-1,3-oxazole-4-carbonyl]amino]propanoic acid?

The IUPAC name of (2R)-3-[[(2R)-2-carboxy-2-[[2-(3-hydroxyquinolin-2-yl)-1,3-oxazole-4-carbonyl]amino]ethyl]disulfanyl]-2-[[2-(3-hydroxyquinolin-2-yl)-1,3-oxazole-4-carbonyl]amino]propanoic acid (CID 156581811) is (2R)-3-[[(2R)-2-carboxy-2-[[2-(3-hydroxyquinolin-2-yl)-1,3-oxazole-4-carbonyl]amino]ethyl]disulfanyl]-2-[[2-(3-hydroxyquinolin-2-yl)-1,3-oxazole-4-carbonyl]amino]propanoic acid.

What is the SMILES notation for (2R)-3-[[(2R)-2-carboxy-2-[[2-(3-hydroxyquinolin-2-yl)-1,3-oxazole-4-carbonyl]amino]ethyl]disulfanyl]-2-[[2-(3-hydroxyquinolin-2-yl)-1,3-oxazole-4-carbonyl]amino]propanoic acid?

The canonical SMILES for (2R)-3-[[(2R)-2-carboxy-2-[[2-(3-hydroxyquinolin-2-yl)-1,3-oxazole-4-carbonyl]amino]ethyl]disulfanyl]-2-[[2-(3-hydroxyquinolin-2-yl)-1,3-oxazole-4-carbonyl]amino]propanoic acid is O=C(N[C@@H](CSSC[C@H](NC(=O)c1coc(-c2nc3ccccc3cc2O)n1)C(=O)O)C(=O)O)c1coc(-c2nc3ccccc3cc2O)n1.

What is the InChIKey of (2R)-3-[[(2R)-2-carboxy-2-[[2-(3-hydroxyquinolin-2-yl)-1,3-oxazole-4-carbonyl]amino]ethyl]disulfanyl]-2-[[2-(3-hydroxyquinolin-2-yl)-1,3-oxazole-4-carbonyl]amino]propanoic acid?

The InChIKey is GLIUKFPZRDBCLR-VXKWHMMOSA-N. The full InChI is InChI=1S/C32H24N6O10S2/c39-23-9-15-5-1-3-7-17(15)33-25(23)29-37-19(11-47-29)27(41)35-21(31(43)44)13-49-50-14-22(32(45)46)36-28(42)20-12-48-30(38-20)26-24(40)10-16-6-2-4-8-18(16)34-26/h1-12,21-22,39-40H,13-14H2,(H,35,41)(H,36,42)(H,43,44)(H,45,46)/t21-,22-/m0/s1.

What are the key properties of (2R)-3-[[(2R)-2-carboxy-2-[[2-(3-hydroxyquinolin-2-yl)-1,3-oxazole-4-carbonyl]amino]ethyl]disulfanyl]-2-[[2-(3-hydroxyquinolin-2-yl)-1,3-oxazole-4-carbonyl]amino]propanoic acid?

(2R)-3-[[(2R)-2-carboxy-2-[[2-(3-hydroxyquinolin-2-yl)-1,3-oxazole-4-carbonyl]amino]ethyl]disulfanyl]-2-[[2-(3-hydroxyquinolin-2-yl)-1,3-oxazole-4-carbonyl]amino]propanoic acid has a molecular weight of 716.71 g/mol, XLogP of 3.95, 13 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-[[(2R)-2-carboxy-2-[[2-(3-hydroxyquinolin-2-yl)-1,3-oxazole-4-carbonyl]amino]ethyl]disulfanyl]-2-[[2-(3-hydroxyquinolin-2-yl)-1,3-oxazole-4-carbonyl]amino]propanoic acid is sourced from PubChem (CID 156581811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).