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

C31H38N2O9 — CID 74828640

IUPAC[3-[(3-formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-8-(2-methylhexyl)-4,9-dioxo-1,5-dioxonan-7-yl] benzoate
SMILESCCCCC(C)CC1C(=O)OC(C)C(NC(=O)c2cccc(NC=O)c2O)C(=O)OC(C)C1OC(=O)c1ccccc1
InChIInChI=1S/C31H38N2O9/c1-5-6-11-18(2)16-23-27(42-29(37)21-12-8-7-9-13-21)20(4)41-31(39)25(19(3)40-30(23)38)33-28(36)22-14-10-15-24(26(22)35)32-17-34/h7-10,12-15,17-20,23,25,27,35H,5-6,11,16H2,1-4H3,(H,32,34)(H,33,36)
InChIKeyBFQCYIGAEVFXRO-UHFFFAOYSA-N
MW582.65 g/mol
LogP3.99
Rot. Bonds11

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

[3-[(3-formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-8-(2-methylhexyl)-4,9-dioxo-1,5-dioxonan-7-yl] benzoate (PubChem CID 74828640) has the molecular formula C31H38N2O9 and a molecular weight of 582.65 g/mol. Its IUPAC name is [3-[(3-formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-8-(2-methylhexyl)-4,9-dioxo-1,5-dioxonan-7-yl] benzoate.

Molecular Properties

Compound Name[3-[(3-formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-8-(2-methylhexyl)-4,9-dioxo-1,5-dioxonan-7-yl] benzoate
PubChem CID74828640
Molecular FormulaC31H38N2O9
Molecular Weight582.65 g/mol
Exact Mass582.26
IUPAC Name[3-[(3-formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-8-(2-methylhexyl)-4,9-dioxo-1,5-dioxonan-7-yl] benzoate
SMILESCCCCC(C)CC1C(=O)OC(C)C(NC(=O)c2cccc(NC=O)c2O)C(=O)OC(C)C1OC(=O)c1ccccc1
InChIInChI=1S/C31H38N2O9/c1-5-6-11-18(2)16-23-27(42-29(37)21-12-8-7-9-13-21)20(4)41-31(39)25(19(3)40-30(23)38)33-28(36)22-14-10-15-24(26(22)35)32-17-34/h7-10,12-15,17-20,23,25,27,35H,5-6,11,16H2,1-4H3,(H,32,34)(H,33,36)
InChIKeyBFQCYIGAEVFXRO-UHFFFAOYSA-N
XLogP3.99
TPSA157.33 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.65
LogP ≤ 53.99
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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Related Compounds

[(2R,3S,6S,7R,8R)-8-butyl-3-[(3-formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] benzoate
CID 42626286
[(2R,3S,6S,7R,8R)-8-butyl-3-[(3-formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] butanoate
CID 11755913
[(2R,3S,6S,7R,8R)-8-benzyl-3-[(3-formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate
CID 42626067
[(2R,3S,6S,7R,8R)-8-ethyl-3-[(3-formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] butanoate
CID 86278174
[(2R,3S,6S,7R,8R)-3-[(3-formamido-2-hydroxybenzoyl)amino]-8-hexyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] butanoate
CID 10075804
[8-butyl-3-[(3-formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] heptanoate
CID 162896065
[(2S,3R,7S,8S)-3-[(3-formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-8-octyl-4,9-dioxo-1,5-dioxonan-7-yl] butanoate
CID 163000686
[(2R,3S,6S,7R,8R)-3-[(3-formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-8-(3-methylbutyl)-4,9-dioxo-1,5-dioxonan-7-yl] (2R)-2-methylbutanoate
CID 162906906
[(2R,3S,6S,7R,8R)-8-butyl-3-[(3-formamido-2-methylbenzoyl)amino]-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] 3-methylbutanoate
CID 10006824
6-[3-[(3-formamido-2-hydroxybenzoyl)amino]-8-hexyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl]hexanoic acid
CID 10437835
[(2R,3S,6S,7R,8R)-3-[(3-formamido-2-methoxybenzoyl)amino]-8-hexyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] propanoate
CID 11570089
2-hydroxy-N-[7-hydroxy-2,6-dimethyl-8-(3-methylbutyl)-4,9-dioxo-1,5-dioxonan-3-yl]-3-(hydroxymethylamino)benzamide
CID 163053633

Frequently Asked Questions

What is the IUPAC name of [3-[(3-formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-8-(2-methylhexyl)-4,9-dioxo-1,5-dioxonan-7-yl] benzoate?
The IUPAC name of [3-[(3-formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-8-(2-methylhexyl)-4,9-dioxo-1,5-dioxonan-7-yl] benzoate (CID 74828640) is [3-[(3-formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-8-(2-methylhexyl)-4,9-dioxo-1,5-dioxonan-7-yl] benzoate.
What is the SMILES notation for [3-[(3-formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-8-(2-methylhexyl)-4,9-dioxo-1,5-dioxonan-7-yl] benzoate?
The canonical SMILES for [3-[(3-formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-8-(2-methylhexyl)-4,9-dioxo-1,5-dioxonan-7-yl] benzoate is CCCCC(C)CC1C(=O)OC(C)C(NC(=O)c2cccc(NC=O)c2O)C(=O)OC(C)C1OC(=O)c1ccccc1.
What is the InChIKey of [3-[(3-formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-8-(2-methylhexyl)-4,9-dioxo-1,5-dioxonan-7-yl] benzoate?
The InChIKey is BFQCYIGAEVFXRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N2O9/c1-5-6-11-18(2)16-23-27(42-29(37)21-12-8-7-9-13-21)20(4)41-31(39)25(19(3)40-30(23)38)33-28(36)22-14-10-15-24(26(22)35)32-17-34/h7-10,12-15,17-20,23,25,27,35H,5-6,11,16H2,1-4H3,(H,32,34)(H,33,36).
What are the key properties of [3-[(3-formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-8-(2-methylhexyl)-4,9-dioxo-1,5-dioxonan-7-yl] benzoate?
[3-[(3-formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-8-(2-methylhexyl)-4,9-dioxo-1,5-dioxonan-7-yl] benzoate has a molecular weight of 582.65 g/mol, XLogP of 3.99, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3-formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-8-(2-methylhexyl)-4,9-dioxo-1,5-dioxonan-7-yl] benzoate is sourced from PubChem (CID 74828640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).