3-butoxy-2-N-[2-[[1-[(3-butoxy-4-oxopyran-2-carbonyl)amino]-3-methylpentan-3-yl]amino]ethyl]-4-oxopyran-2,6-dicarboxamide

C29H42N4O9 — CID 89080893

About 3-butoxy-2-N-[2-[[1-[(3-butoxy-4-oxopyran-2-carbonyl)amino]-3-methylpentan-3-yl]amino]ethyl]-4-oxopyran-2,6-dicarboxamide

3-butoxy-2-N-[2-[[1-[(3-butoxy-4-oxopyran-2-carbonyl)amino]-3-methylpentan-3-yl]amino]ethyl]-4-oxopyran-2,6-dicarboxamide (PubChem CID 89080893) has the molecular formula C29H42N4O9 and a molecular weight of 590.67 g/mol. Its IUPAC name is 3-butoxy-2-N-[2-[[1-[(3-butoxy-4-oxopyran-2-carbonyl)amino]-3-methylpentan-3-yl]amino]ethyl]-4-oxopyran-2,6-dicarboxamide.

Molecular Properties

• Compound Name: 3-butoxy-2-N-[2-[[1-[(3-butoxy-4-oxopyran-2-carbonyl)amino]-3-methylpentan-3-yl]amino]ethyl]-4-oxopyran-2,6-dicarboxamide
• PubChem CID: 89080893
• Molecular Formula: C29H42N4O9
• Molecular Weight: 590.67 g/mol
• Exact Mass: 590.30
• IUPAC Name: 3-butoxy-2-N-[2-[[1-[(3-butoxy-4-oxopyran-2-carbonyl)amino]-3-methylpentan-3-yl]amino]ethyl]-4-oxopyran-2,6-dicarboxamide
• SMILES: CCCCOc1c(C(=O)NCCC(C)(CC)NCCNC(=O)c2oc(C(N)=O)cc(=O)c2OCCCC)occc1=O
• InChI: InChI=1S/C29H42N4O9/c1-5-8-15-39-22-19(34)10-17-41-24(22)27(37)31-12-11-29(4,7-3)33-14-13-32-28(38)25-23(40-16-9-6-2)20(35)18-21(42-25)26(30)36/h10,17-18,33H,5-9,11-16H2,1-4H3,(H2,30,36)(H,31,37)(H,32,38)
• InChIKey: JYRGHTPALDWFKC-UHFFFAOYSA-N
• XLogP: 2.36
• TPSA: 192.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.67
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	4
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-butoxy-2-N-[2-[[1-[(3-butoxy-4-oxopyran-2-carbonyl)amino]-3-methylpentan-3-yl]amino]ethyl]-4-oxopyran-2,6-dicarboxamide?

The IUPAC name of 3-butoxy-2-N-[2-[[1-[(3-butoxy-4-oxopyran-2-carbonyl)amino]-3-methylpentan-3-yl]amino]ethyl]-4-oxopyran-2,6-dicarboxamide (CID 89080893) is 3-butoxy-2-N-[2-[[1-[(3-butoxy-4-oxopyran-2-carbonyl)amino]-3-methylpentan-3-yl]amino]ethyl]-4-oxopyran-2,6-dicarboxamide.

What is the SMILES notation for 3-butoxy-2-N-[2-[[1-[(3-butoxy-4-oxopyran-2-carbonyl)amino]-3-methylpentan-3-yl]amino]ethyl]-4-oxopyran-2,6-dicarboxamide?

The canonical SMILES for 3-butoxy-2-N-[2-[[1-[(3-butoxy-4-oxopyran-2-carbonyl)amino]-3-methylpentan-3-yl]amino]ethyl]-4-oxopyran-2,6-dicarboxamide is CCCCOc1c(C(=O)NCCC(C)(CC)NCCNC(=O)c2oc(C(N)=O)cc(=O)c2OCCCC)occc1=O.

What is the InChIKey of 3-butoxy-2-N-[2-[[1-[(3-butoxy-4-oxopyran-2-carbonyl)amino]-3-methylpentan-3-yl]amino]ethyl]-4-oxopyran-2,6-dicarboxamide?

The InChIKey is JYRGHTPALDWFKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N4O9/c1-5-8-15-39-22-19(34)10-17-41-24(22)27(37)31-12-11-29(4,7-3)33-14-13-32-28(38)25-23(40-16-9-6-2)20(35)18-21(42-25)26(30)36/h10,17-18,33H,5-9,11-16H2,1-4H3,(H2,30,36)(H,31,37)(H,32,38).

What are the key properties of 3-butoxy-2-N-[2-[[1-[(3-butoxy-4-oxopyran-2-carbonyl)amino]-3-methylpentan-3-yl]amino]ethyl]-4-oxopyran-2,6-dicarboxamide?

3-butoxy-2-N-[2-[[1-[(3-butoxy-4-oxopyran-2-carbonyl)amino]-3-methylpentan-3-yl]amino]ethyl]-4-oxopyran-2,6-dicarboxamide has a molecular weight of 590.67 g/mol, XLogP of 2.36, 19 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-butoxy-2-N-[2-[[1-[(3-butoxy-4-oxopyran-2-carbonyl)amino]-3-methylpentan-3-yl]amino]ethyl]-4-oxopyran-2,6-dicarboxamide is sourced from PubChem (CID 89080893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).