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

C29H34N2O9 — CID 42626142

IUPAC[(2R,3S,6S,7R,8R)-3-[(3-formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-4,9-dioxo-8-pentyl-1,5-dioxonan-7-yl] benzoate
SMILESCCCCC[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/C29H34N2O9/c1-4-5-7-13-21-25(40-27(35)19-11-8-6-9-12-19)18(3)39-29(37)23(17(2)38-28(21)36)31-26(34)20-14-10-15-22(24(20)33)30-16-32/h6,8-12,14-18,21,23,25,33H,4-5,7,13H2,1-3H3,(H,30,32)(H,31,34)/t17-,18+,21-,23+,25+/m1/s1
InChIKeyFTJJUOYUUFABMY-WCWKAPRESA-N
MW554.60 g/mol
LogP3.36
Rot. Bonds10

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

[(2R,3S,6S,7R,8R)-3-[(3-formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-4,9-dioxo-8-pentyl-1,5-dioxonan-7-yl] benzoate (PubChem CID 42626142) has the molecular formula C29H34N2O9 and a molecular weight of 554.60 g/mol. Its IUPAC name is [(2R,3S,6S,7R,8R)-3-[(3-formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-4,9-dioxo-8-pentyl-1,5-dioxonan-7-yl] benzoate.

Molecular Properties

Compound Name[(2R,3S,6S,7R,8R)-3-[(3-formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-4,9-dioxo-8-pentyl-1,5-dioxonan-7-yl] benzoate
PubChem CID42626142
Molecular FormulaC29H34N2O9
Molecular Weight554.60 g/mol
Exact Mass554.23
IUPAC Name[(2R,3S,6S,7R,8R)-3-[(3-formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-4,9-dioxo-8-pentyl-1,5-dioxonan-7-yl] benzoate
SMILESCCCCC[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/C29H34N2O9/c1-4-5-7-13-21-25(40-27(35)19-11-8-6-9-12-19)18(3)39-29(37)23(17(2)38-28(21)36)31-26(34)20-14-10-15-22(24(20)33)30-16-32/h6,8-12,14-18,21,23,25,33H,4-5,7,13H2,1-3H3,(H,30,32)(H,31,34)/t17-,18+,21-,23+,25+/m1/s1
InChIKeyFTJJUOYUUFABMY-WCWKAPRESA-N
XLogP3.36
TPSA157.33 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.60
LogP ≤ 53.36
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]-2,6-dimethyl-4,9-dioxo-8-pentyl-1,5-dioxonan-7-yl] benzoate?
The IUPAC name of [(2R,3S,6S,7R,8R)-3-[(3-formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-4,9-dioxo-8-pentyl-1,5-dioxonan-7-yl] benzoate (CID 42626142) is [(2R,3S,6S,7R,8R)-3-[(3-formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-4,9-dioxo-8-pentyl-1,5-dioxonan-7-yl] benzoate.
What is the SMILES notation for [(2R,3S,6S,7R,8R)-3-[(3-formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-4,9-dioxo-8-pentyl-1,5-dioxonan-7-yl] benzoate?
The canonical SMILES for [(2R,3S,6S,7R,8R)-3-[(3-formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-4,9-dioxo-8-pentyl-1,5-dioxonan-7-yl] benzoate is CCCCC[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]-2,6-dimethyl-4,9-dioxo-8-pentyl-1,5-dioxonan-7-yl] benzoate?
The InChIKey is FTJJUOYUUFABMY-WCWKAPRESA-N. The full InChI is InChI=1S/C29H34N2O9/c1-4-5-7-13-21-25(40-27(35)19-11-8-6-9-12-19)18(3)39-29(37)23(17(2)38-28(21)36)31-26(34)20-14-10-15-22(24(20)33)30-16-32/h6,8-12,14-18,21,23,25,33H,4-5,7,13H2,1-3H3,(H,30,32)(H,31,34)/t17-,18+,21-,23+,25+/m1/s1.
What are the key properties of [(2R,3S,6S,7R,8R)-3-[(3-formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-4,9-dioxo-8-pentyl-1,5-dioxonan-7-yl] benzoate?
[(2R,3S,6S,7R,8R)-3-[(3-formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-4,9-dioxo-8-pentyl-1,5-dioxonan-7-yl] benzoate has a molecular weight of 554.60 g/mol, XLogP of 3.36, 10 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]-2,6-dimethyl-4,9-dioxo-8-pentyl-1,5-dioxonan-7-yl] benzoate is sourced from PubChem (CID 42626142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).