[(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-methylbutanoate

C29H34N2O9 — CID 42626285

IUPAC[(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-methylbutanoate
SMILESCCC(C)C(=O)O[C@H]1[C@H](C)OC(=O)[C@@H](NC(=O)c2cccc(NC=O)c2O)[C@@H](C)OC(=O)[C@H]1Cc1ccccc1
InChIInChI=1S/C29H34N2O9/c1-5-16(2)27(35)40-25-18(4)39-29(37)23(31-26(34)20-12-9-13-22(24(20)33)30-15-32)17(3)38-28(36)21(25)14-19-10-7-6-8-11-19/h6-13,15-18,21,23,25,33H,5,14H2,1-4H3,(H,30,32)(H,31,34)/t16?,17-,18+,21+,23+,25+/m1/s1
InChIKeyXSELIRFLKHOAHM-CFCTXWTKSA-N
MW554.60 g/mol
LogP2.75
Rot. Bonds9

About [(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-methylbutanoate

[(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-methylbutanoate (PubChem CID 42626285) has the molecular formula C29H34N2O9 and a molecular weight of 554.60 g/mol. Its IUPAC name is [(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-methylbutanoate.

Molecular Properties

Compound Name[(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-methylbutanoate
PubChem CID42626285
Molecular FormulaC29H34N2O9
Molecular Weight554.60 g/mol
Exact Mass554.23
IUPAC Name[(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-methylbutanoate
SMILESCCC(C)C(=O)O[C@H]1[C@H](C)OC(=O)[C@@H](NC(=O)c2cccc(NC=O)c2O)[C@@H](C)OC(=O)[C@H]1Cc1ccccc1
InChIInChI=1S/C29H34N2O9/c1-5-16(2)27(35)40-25-18(4)39-29(37)23(31-26(34)20-12-9-13-22(24(20)33)30-15-32)17(3)38-28(36)21(25)14-19-10-7-6-8-11-19/h6-13,15-18,21,23,25,33H,5,14H2,1-4H3,(H,30,32)(H,31,34)/t16?,17-,18+,21+,23+,25+/m1/s1
InChIKeyXSELIRFLKHOAHM-CFCTXWTKSA-N
XLogP2.75
TPSA157.33 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.60
LogP ≤ 52.75
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': 'catechol', 'substructure': 'N/A'}

Analyze [(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-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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-methylbutanoate?
The IUPAC name of [(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-methylbutanoate (CID 42626285) is [(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-methylbutanoate.
What is the SMILES notation for [(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-methylbutanoate?
The canonical SMILES for [(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-methylbutanoate is CCC(C)C(=O)O[C@H]1[C@H](C)OC(=O)[C@@H](NC(=O)c2cccc(NC=O)c2O)[C@@H](C)OC(=O)[C@H]1Cc1ccccc1.
What is the InChIKey of [(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-methylbutanoate?
The InChIKey is XSELIRFLKHOAHM-CFCTXWTKSA-N. The full InChI is InChI=1S/C29H34N2O9/c1-5-16(2)27(35)40-25-18(4)39-29(37)23(31-26(34)20-12-9-13-22(24(20)33)30-15-32)17(3)38-28(36)21(25)14-19-10-7-6-8-11-19/h6-13,15-18,21,23,25,33H,5,14H2,1-4H3,(H,30,32)(H,31,34)/t16?,17-,18+,21+,23+,25+/m1/s1.
What are the key properties of [(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-methylbutanoate?
[(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-methylbutanoate has a molecular weight of 554.60 g/mol, XLogP of 2.75, 9 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)-8-benzyl-3-[(3-formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylbutanoate is sourced from PubChem (CID 42626285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).