[8-butyl-3-[(3-formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] heptanoate

C28H40N2O9 — CID 162896065

IUPAC[8-butyl-3-[(3-formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] heptanoate
SMILESCCCCCCC(=O)OC1C(C)OC(=O)C(NC(=O)c2cccc(NC=O)c2O)C(C)OC(=O)C1CCCC
InChIInChI=1S/C28H40N2O9/c1-5-7-9-10-15-22(32)39-25-18(4)38-28(36)23(17(3)37-27(35)20(25)12-8-6-2)30-26(34)19-13-11-14-21(24(19)33)29-16-31/h11,13-14,16-18,20,23,25,33H,5-10,12,15H2,1-4H3,(H,29,31)(H,30,34)
InChIKeyANAKHOBOPPOGCQ-UHFFFAOYSA-N
MW548.63 g/mol
LogP3.62
Rot. Bonds13

About [8-butyl-3-[(3-formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] heptanoate

[8-butyl-3-[(3-formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] heptanoate (PubChem CID 162896065) has the molecular formula C28H40N2O9 and a molecular weight of 548.63 g/mol. Its IUPAC name is [8-butyl-3-[(3-formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] heptanoate.

Molecular Properties

Compound Name[8-butyl-3-[(3-formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] heptanoate
PubChem CID162896065
Molecular FormulaC28H40N2O9
Molecular Weight548.63 g/mol
Exact Mass548.27
IUPAC Name[8-butyl-3-[(3-formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] heptanoate
SMILESCCCCCCC(=O)OC1C(C)OC(=O)C(NC(=O)c2cccc(NC=O)c2O)C(C)OC(=O)C1CCCC
InChIInChI=1S/C28H40N2O9/c1-5-7-9-10-15-22(32)39-25-18(4)38-28(36)23(17(3)37-27(35)20(25)12-8-6-2)30-26(34)19-13-11-14-21(24(19)33)29-16-31/h11,13-14,16-18,20,23,25,33H,5-10,12,15H2,1-4H3,(H,29,31)(H,30,34)
InChIKeyANAKHOBOPPOGCQ-UHFFFAOYSA-N
XLogP3.62
TPSA157.33 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.63
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [8-butyl-3-[(3-formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] heptanoate?
The IUPAC name of [8-butyl-3-[(3-formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] heptanoate (CID 162896065) is [8-butyl-3-[(3-formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] heptanoate.
What is the SMILES notation for [8-butyl-3-[(3-formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] heptanoate?
The canonical SMILES for [8-butyl-3-[(3-formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] heptanoate is CCCCCCC(=O)OC1C(C)OC(=O)C(NC(=O)c2cccc(NC=O)c2O)C(C)OC(=O)C1CCCC.
What is the InChIKey of [8-butyl-3-[(3-formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] heptanoate?
The InChIKey is ANAKHOBOPPOGCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N2O9/c1-5-7-9-10-15-22(32)39-25-18(4)38-28(36)23(17(3)37-27(35)20(25)12-8-6-2)30-26(34)19-13-11-14-21(24(19)33)29-16-31/h11,13-14,16-18,20,23,25,33H,5-10,12,15H2,1-4H3,(H,29,31)(H,30,34).
What are the key properties of [8-butyl-3-[(3-formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] heptanoate?
[8-butyl-3-[(3-formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] heptanoate has a molecular weight of 548.63 g/mol, XLogP of 3.62, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [8-butyl-3-[(3-formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] heptanoate is sourced from PubChem (CID 162896065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).