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

C24H32N2O9 — CID 163054487

IUPAC[8-butyl-3-[(3-formamido-2-hydroxybenzoyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate
SMILESCCCCC1C(=O)OCC(NC(=O)c2cccc(NC=O)c2O)C(=O)OC(C)C1OC(=O)C(C)C
InChIInChI=1S/C24H32N2O9/c1-5-6-8-16-20(35-22(30)13(2)3)14(4)34-24(32)18(11-33-23(16)31)26-21(29)15-9-7-10-17(19(15)28)25-12-27/h7,9-10,12-14,16,18,20,28H,5-6,8,11H2,1-4H3,(H,25,27)(H,26,29)
InChIKeyGPVOROYREUFGAB-UHFFFAOYSA-N
MW492.53 g/mol
LogP1.92
Rot. Bonds9

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

[8-butyl-3-[(3-formamido-2-hydroxybenzoyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate (PubChem CID 163054487) has the molecular formula C24H32N2O9 and a molecular weight of 492.53 g/mol. Its IUPAC name is [8-butyl-3-[(3-formamido-2-hydroxybenzoyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[8-butyl-3-[(3-formamido-2-hydroxybenzoyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate
PubChem CID163054487
Molecular FormulaC24H32N2O9
Molecular Weight492.53 g/mol
Exact Mass492.21
IUPAC Name[8-butyl-3-[(3-formamido-2-hydroxybenzoyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate
SMILESCCCCC1C(=O)OCC(NC(=O)c2cccc(NC=O)c2O)C(=O)OC(C)C1OC(=O)C(C)C
InChIInChI=1S/C24H32N2O9/c1-5-6-8-16-20(35-22(30)13(2)3)14(4)34-24(32)18(11-33-23(16)31)26-21(29)15-9-7-10-17(19(15)28)25-12-27/h7,9-10,12-14,16,18,20,28H,5-6,8,11H2,1-4H3,(H,25,27)(H,26,29)
InChIKeyGPVOROYREUFGAB-UHFFFAOYSA-N
XLogP1.92
TPSA157.33 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.53
LogP ≤ 51.92
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': '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]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate?
The IUPAC name of [8-butyl-3-[(3-formamido-2-hydroxybenzoyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate (CID 163054487) is [8-butyl-3-[(3-formamido-2-hydroxybenzoyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate.
What is the SMILES notation for [8-butyl-3-[(3-formamido-2-hydroxybenzoyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate?
The canonical SMILES for [8-butyl-3-[(3-formamido-2-hydroxybenzoyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate is CCCCC1C(=O)OCC(NC(=O)c2cccc(NC=O)c2O)C(=O)OC(C)C1OC(=O)C(C)C.
What is the InChIKey of [8-butyl-3-[(3-formamido-2-hydroxybenzoyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate?
The InChIKey is GPVOROYREUFGAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O9/c1-5-6-8-16-20(35-22(30)13(2)3)14(4)34-24(32)18(11-33-23(16)31)26-21(29)15-9-7-10-17(19(15)28)25-12-27/h7,9-10,12-14,16,18,20,28H,5-6,8,11H2,1-4H3,(H,25,27)(H,26,29).
What are the key properties of [8-butyl-3-[(3-formamido-2-hydroxybenzoyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate?
[8-butyl-3-[(3-formamido-2-hydroxybenzoyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate has a molecular weight of 492.53 g/mol, XLogP of 1.92, 9 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]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate is sourced from PubChem (CID 163054487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).