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

C31H30N2O9 — CID 42626144

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] benzoate
SMILESC[C@@H]1OC(=O)[C@@H](NC(=O)c2cccc(NC=O)c2O)[C@@H](C)OC(=O)[C@H](Cc2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C31H30N2O9/c1-18-25(33-28(36)22-14-9-15-24(26(22)35)32-17-34)31(39)41-19(2)27(42-29(37)21-12-7-4-8-13-21)23(30(38)40-18)16-20-10-5-3-6-11-20/h3-15,17-19,23,25,27,35H,16H2,1-2H3,(H,32,34)(H,33,36)/t18-,19+,23-,25+,27+/m1/s1
InChIKeyCDFGTWCLDDDNOL-YMWAZFFASA-N
MW574.59 g/mol
LogP3.02
Rot. Bonds8

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] benzoate

[(2R,3S,6S,7R,8R)-8-benzyl-3-[(3-formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] benzoate (PubChem CID 42626144) has the molecular formula C31H30N2O9 and a molecular weight of 574.59 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] benzoate.

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] benzoate
PubChem CID42626144
Molecular FormulaC31H30N2O9
Molecular Weight574.59 g/mol
Exact Mass574.20
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] benzoate
SMILESC[C@@H]1OC(=O)[C@@H](NC(=O)c2cccc(NC=O)c2O)[C@@H](C)OC(=O)[C@H](Cc2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C31H30N2O9/c1-18-25(33-28(36)22-14-9-15-24(26(22)35)32-17-34)31(39)41-19(2)27(42-29(37)21-12-7-4-8-13-21)23(30(38)40-18)16-20-10-5-3-6-11-20/h3-15,17-19,23,25,27,35H,16H2,1-2H3,(H,32,34)(H,33,36)/t18-,19+,23-,25+,27+/m1/s1
InChIKeyCDFGTWCLDDDNOL-YMWAZFFASA-N
XLogP3.02
TPSA157.33 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.59
LogP ≤ 53.02
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 [(2R,3S,6S,7R,8R)-8-benzyl-3-[(3-formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] benzoate?
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] benzoate (CID 42626144) 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] benzoate.
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] benzoate?
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] benzoate is C[C@@H]1OC(=O)[C@@H](NC(=O)c2cccc(NC=O)c2O)[C@@H](C)OC(=O)[C@H](Cc2ccccc2)[C@H]1OC(=O)c1ccccc1.
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] benzoate?
The InChIKey is CDFGTWCLDDDNOL-YMWAZFFASA-N. The full InChI is InChI=1S/C31H30N2O9/c1-18-25(33-28(36)22-14-9-15-24(26(22)35)32-17-34)31(39)41-19(2)27(42-29(37)21-12-7-4-8-13-21)23(30(38)40-18)16-20-10-5-3-6-11-20/h3-15,17-19,23,25,27,35H,16H2,1-2H3,(H,32,34)(H,33,36)/t18-,19+,23-,25+,27+/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] benzoate?
[(2R,3S,6S,7R,8R)-8-benzyl-3-[(3-formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] benzoate has a molecular weight of 574.59 g/mol, XLogP of 3.02, 8 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] benzoate is sourced from PubChem (CID 42626144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).