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

C30H36N2O9 — CID 42626143

IUPAC[(2R,3S,6S,7R,8R)-3-[(3-formamido-2-hydroxybenzoyl)amino]-8-hexyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] benzoate
SMILESCCCCCC[C@H]1C(=O)O[C@H](C)[C@H](NC(=O)c2cccc(NC=O)c2O)C(=O)O[C@@H](C)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C30H36N2O9/c1-4-5-6-10-14-22-26(41-28(36)20-12-8-7-9-13-20)19(3)40-30(38)24(18(2)39-29(22)37)32-27(35)21-15-11-16-23(25(21)34)31-17-33/h7-9,11-13,15-19,22,24,26,34H,4-6,10,14H2,1-3H3,(H,31,33)(H,32,35)/t18-,19+,22-,24+,26+/m1/s1
InChIKeyTVMGYIUFRACTJD-HJNZNPFWSA-N
MW568.62 g/mol
LogP3.75
Rot. Bonds11

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

[(2R,3S,6S,7R,8R)-3-[(3-formamido-2-hydroxybenzoyl)amino]-8-hexyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] benzoate (PubChem CID 42626143) has the molecular formula C30H36N2O9 and a molecular weight of 568.62 g/mol. Its IUPAC name is [(2R,3S,6S,7R,8R)-3-[(3-formamido-2-hydroxybenzoyl)amino]-8-hexyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] benzoate.

Molecular Properties

Compound Name[(2R,3S,6S,7R,8R)-3-[(3-formamido-2-hydroxybenzoyl)amino]-8-hexyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] benzoate
PubChem CID42626143
Molecular FormulaC30H36N2O9
Molecular Weight568.62 g/mol
Exact Mass568.24
IUPAC Name[(2R,3S,6S,7R,8R)-3-[(3-formamido-2-hydroxybenzoyl)amino]-8-hexyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] benzoate
SMILESCCCCCC[C@H]1C(=O)O[C@H](C)[C@H](NC(=O)c2cccc(NC=O)c2O)C(=O)O[C@@H](C)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C30H36N2O9/c1-4-5-6-10-14-22-26(41-28(36)20-12-8-7-9-13-20)19(3)40-30(38)24(18(2)39-29(22)37)32-27(35)21-15-11-16-23(25(21)34)31-17-33/h7-9,11-13,15-19,22,24,26,34H,4-6,10,14H2,1-3H3,(H,31,33)(H,32,35)/t18-,19+,22-,24+,26+/m1/s1
InChIKeyTVMGYIUFRACTJD-HJNZNPFWSA-N
XLogP3.75
TPSA157.33 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.62
LogP ≤ 53.75
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 [(2R,3S,6S,7R,8R)-3-[(3-formamido-2-hydroxybenzoyl)amino]-8-hexyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] benzoate?
The IUPAC name of [(2R,3S,6S,7R,8R)-3-[(3-formamido-2-hydroxybenzoyl)amino]-8-hexyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] benzoate (CID 42626143) is [(2R,3S,6S,7R,8R)-3-[(3-formamido-2-hydroxybenzoyl)amino]-8-hexyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] benzoate.
What is the SMILES notation for [(2R,3S,6S,7R,8R)-3-[(3-formamido-2-hydroxybenzoyl)amino]-8-hexyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] benzoate?
The canonical SMILES for [(2R,3S,6S,7R,8R)-3-[(3-formamido-2-hydroxybenzoyl)amino]-8-hexyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] benzoate is CCCCCC[C@H]1C(=O)O[C@H](C)[C@H](NC(=O)c2cccc(NC=O)c2O)C(=O)O[C@@H](C)[C@@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(2R,3S,6S,7R,8R)-3-[(3-formamido-2-hydroxybenzoyl)amino]-8-hexyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] benzoate?
The InChIKey is TVMGYIUFRACTJD-HJNZNPFWSA-N. The full InChI is InChI=1S/C30H36N2O9/c1-4-5-6-10-14-22-26(41-28(36)20-12-8-7-9-13-20)19(3)40-30(38)24(18(2)39-29(22)37)32-27(35)21-15-11-16-23(25(21)34)31-17-33/h7-9,11-13,15-19,22,24,26,34H,4-6,10,14H2,1-3H3,(H,31,33)(H,32,35)/t18-,19+,22-,24+,26+/m1/s1.
What are the key properties of [(2R,3S,6S,7R,8R)-3-[(3-formamido-2-hydroxybenzoyl)amino]-8-hexyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] benzoate?
[(2R,3S,6S,7R,8R)-3-[(3-formamido-2-hydroxybenzoyl)amino]-8-hexyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] benzoate has a molecular weight of 568.62 g/mol, XLogP of 3.75, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,6S,7R,8R)-3-[(3-formamido-2-hydroxybenzoyl)amino]-8-hexyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] benzoate is sourced from PubChem (CID 42626143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).