2-amino-N-[(2R,3S,6S,7R,8R)-8-hex-5-ynyl-7-hydroxy-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-3-yl]benzamide

C22H28N2O6 — CID 86280037

IUPAC2-amino-N-[(2R,3S,6S,7R,8R)-8-hex-5-ynyl-7-hydroxy-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-3-yl]benzamide
SMILESC#CCCCC[C@H]1C(=O)O[C@H](C)[C@H](NC(=O)c2ccccc2N)C(=O)O[C@@H](C)[C@@H]1O
InChIInChI=1S/C22H28N2O6/c1-4-5-6-7-11-16-19(25)14(3)30-22(28)18(13(2)29-21(16)27)24-20(26)15-10-8-9-12-17(15)23/h1,8-10,12-14,16,18-19,25H,5-7,11,23H2,2-3H3,(H,24,26)/t13-,14+,16-,18+,19+/m1/s1
InChIKeyVCTGSULSPLQWFT-KZYWPTACSA-N
MW416.47 g/mol
LogP1.41
Rot. Bonds6

About 2-amino-N-[(2R,3S,6S,7R,8R)-8-hex-5-ynyl-7-hydroxy-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-3-yl]benzamide

2-amino-N-[(2R,3S,6S,7R,8R)-8-hex-5-ynyl-7-hydroxy-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-3-yl]benzamide (PubChem CID 86280037) has the molecular formula C22H28N2O6 and a molecular weight of 416.47 g/mol. Its IUPAC name is 2-amino-N-[(2R,3S,6S,7R,8R)-8-hex-5-ynyl-7-hydroxy-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-3-yl]benzamide.

Molecular Properties

Compound Name2-amino-N-[(2R,3S,6S,7R,8R)-8-hex-5-ynyl-7-hydroxy-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-3-yl]benzamide
PubChem CID86280037
Molecular FormulaC22H28N2O6
Molecular Weight416.47 g/mol
Exact Mass416.19
IUPAC Name2-amino-N-[(2R,3S,6S,7R,8R)-8-hex-5-ynyl-7-hydroxy-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-3-yl]benzamide
SMILESC#CCCCC[C@H]1C(=O)O[C@H](C)[C@H](NC(=O)c2ccccc2N)C(=O)O[C@@H](C)[C@@H]1O
InChIInChI=1S/C22H28N2O6/c1-4-5-6-7-11-16-19(25)14(3)30-22(28)18(13(2)29-21(16)27)24-20(26)15-10-8-9-12-17(15)23/h1,8-10,12-14,16,18-19,25H,5-7,11,23H2,2-3H3,(H,24,26)/t13-,14+,16-,18+,19+/m1/s1
InChIKeyVCTGSULSPLQWFT-KZYWPTACSA-N
XLogP1.41
TPSA127.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(2R,3S,6S,7R,8R)-8-hex-5-ynyl-7-hydroxy-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-3-yl]benzamide?
The IUPAC name of 2-amino-N-[(2R,3S,6S,7R,8R)-8-hex-5-ynyl-7-hydroxy-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-3-yl]benzamide (CID 86280037) is 2-amino-N-[(2R,3S,6S,7R,8R)-8-hex-5-ynyl-7-hydroxy-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-3-yl]benzamide.
What is the SMILES notation for 2-amino-N-[(2R,3S,6S,7R,8R)-8-hex-5-ynyl-7-hydroxy-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-3-yl]benzamide?
The canonical SMILES for 2-amino-N-[(2R,3S,6S,7R,8R)-8-hex-5-ynyl-7-hydroxy-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-3-yl]benzamide is C#CCCCC[C@H]1C(=O)O[C@H](C)[C@H](NC(=O)c2ccccc2N)C(=O)O[C@@H](C)[C@@H]1O.
What is the InChIKey of 2-amino-N-[(2R,3S,6S,7R,8R)-8-hex-5-ynyl-7-hydroxy-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-3-yl]benzamide?
The InChIKey is VCTGSULSPLQWFT-KZYWPTACSA-N. The full InChI is InChI=1S/C22H28N2O6/c1-4-5-6-7-11-16-19(25)14(3)30-22(28)18(13(2)29-21(16)27)24-20(26)15-10-8-9-12-17(15)23/h1,8-10,12-14,16,18-19,25H,5-7,11,23H2,2-3H3,(H,24,26)/t13-,14+,16-,18+,19+/m1/s1.
What are the key properties of 2-amino-N-[(2R,3S,6S,7R,8R)-8-hex-5-ynyl-7-hydroxy-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-3-yl]benzamide?
2-amino-N-[(2R,3S,6S,7R,8R)-8-hex-5-ynyl-7-hydroxy-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-3-yl]benzamide has a molecular weight of 416.47 g/mol, XLogP of 1.41, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(2R,3S,6S,7R,8R)-8-hex-5-ynyl-7-hydroxy-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-3-yl]benzamide is sourced from PubChem (CID 86280037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).