3-hydroxy-2-N-[2-[[4-[(3-hydroxy-4-oxopyran-2-carbonyl)amino]-2-methylbutan-2-yl]amino]ethyl]-4-oxopyran-2,6-dicarboxamide

C20H24N4O9 — CID 89080897

About 3-hydroxy-2-N-[2-[[4-[(3-hydroxy-4-oxopyran-2-carbonyl)amino]-2-methylbutan-2-yl]amino]ethyl]-4-oxopyran-2,6-dicarboxamide

3-hydroxy-2-N-[2-[[4-[(3-hydroxy-4-oxopyran-2-carbonyl)amino]-2-methylbutan-2-yl]amino]ethyl]-4-oxopyran-2,6-dicarboxamide (PubChem CID 89080897) has the molecular formula C20H24N4O9 and a molecular weight of 464.43 g/mol. Its IUPAC name is 3-hydroxy-2-N-[2-[[4-[(3-hydroxy-4-oxopyran-2-carbonyl)amino]-2-methylbutan-2-yl]amino]ethyl]-4-oxopyran-2,6-dicarboxamide.

Molecular Properties

• Compound Name: 3-hydroxy-2-N-[2-[[4-[(3-hydroxy-4-oxopyran-2-carbonyl)amino]-2-methylbutan-2-yl]amino]ethyl]-4-oxopyran-2,6-dicarboxamide
• PubChem CID: 89080897
• Molecular Formula: C20H24N4O9
• Molecular Weight: 464.43 g/mol
• Exact Mass: 464.15
• IUPAC Name: 3-hydroxy-2-N-[2-[[4-[(3-hydroxy-4-oxopyran-2-carbonyl)amino]-2-methylbutan-2-yl]amino]ethyl]-4-oxopyran-2,6-dicarboxamide
• SMILES: CC(C)(CCNC(=O)c1occc(=O)c1O)NCCNC(=O)c1oc(C(N)=O)cc(=O)c1O
• InChI: InChI=1S/C20H24N4O9/c1-20(2,4-5-22-18(30)15-13(27)10(25)3-8-32-15)24-7-6-23-19(31)16-14(28)11(26)9-12(33-16)17(21)29/h3,8-9,24,27-28H,4-7H2,1-2H3,(H2,21,29)(H,22,30)(H,23,31)
• InChIKey: CEVLHJOHQLHGRT-UHFFFAOYSA-N
• XLogP: -0.98
• TPSA: 214.20 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.43
LogP ≤ 5	-0.98
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-N-[2-[[4-[(3-hydroxy-4-oxopyran-2-carbonyl)amino]-2-methylbutan-2-yl]amino]ethyl]-4-oxopyran-2,6-dicarboxamide?

The IUPAC name of 3-hydroxy-2-N-[2-[[4-[(3-hydroxy-4-oxopyran-2-carbonyl)amino]-2-methylbutan-2-yl]amino]ethyl]-4-oxopyran-2,6-dicarboxamide (CID 89080897) is 3-hydroxy-2-N-[2-[[4-[(3-hydroxy-4-oxopyran-2-carbonyl)amino]-2-methylbutan-2-yl]amino]ethyl]-4-oxopyran-2,6-dicarboxamide.

What is the SMILES notation for 3-hydroxy-2-N-[2-[[4-[(3-hydroxy-4-oxopyran-2-carbonyl)amino]-2-methylbutan-2-yl]amino]ethyl]-4-oxopyran-2,6-dicarboxamide?

The canonical SMILES for 3-hydroxy-2-N-[2-[[4-[(3-hydroxy-4-oxopyran-2-carbonyl)amino]-2-methylbutan-2-yl]amino]ethyl]-4-oxopyran-2,6-dicarboxamide is CC(C)(CCNC(=O)c1occc(=O)c1O)NCCNC(=O)c1oc(C(N)=O)cc(=O)c1O.

What is the InChIKey of 3-hydroxy-2-N-[2-[[4-[(3-hydroxy-4-oxopyran-2-carbonyl)amino]-2-methylbutan-2-yl]amino]ethyl]-4-oxopyran-2,6-dicarboxamide?

The InChIKey is CEVLHJOHQLHGRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O9/c1-20(2,4-5-22-18(30)15-13(27)10(25)3-8-32-15)24-7-6-23-19(31)16-14(28)11(26)9-12(33-16)17(21)29/h3,8-9,24,27-28H,4-7H2,1-2H3,(H2,21,29)(H,22,30)(H,23,31).

What are the key properties of 3-hydroxy-2-N-[2-[[4-[(3-hydroxy-4-oxopyran-2-carbonyl)amino]-2-methylbutan-2-yl]amino]ethyl]-4-oxopyran-2,6-dicarboxamide?

3-hydroxy-2-N-[2-[[4-[(3-hydroxy-4-oxopyran-2-carbonyl)amino]-2-methylbutan-2-yl]amino]ethyl]-4-oxopyran-2,6-dicarboxamide has a molecular weight of 464.43 g/mol, XLogP of -0.98, 10 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-hydroxy-2-N-[2-[[4-[(3-hydroxy-4-oxopyran-2-carbonyl)amino]-2-methylbutan-2-yl]amino]ethyl]-4-oxopyran-2,6-dicarboxamide is sourced from PubChem (CID 89080897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).