2-[(2R,4aS,12aR)-5-methyl-8-(oxane-4-carbonylamino)-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid

C22H28N2O7 — CID 54656845

IUPAC2-[(2R,4aS,12aR)-5-methyl-8-(oxane-4-carbonylamino)-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid
SMILESCN1C(=O)c2cc(NC(=O)C3CCOCC3)ccc2OC[C@@H]2O[C@@H](CC(=O)O)CC[C@@H]21
InChIInChI=1S/C22H28N2O7/c1-24-17-4-3-15(11-20(25)26)31-19(17)12-30-18-5-2-14(10-16(18)22(24)28)23-21(27)13-6-8-29-9-7-13/h2,5,10,13,15,17,19H,3-4,6-9,11-12H2,1H3,(H,23,27)(H,25,26)/t15-,17+,19+/m1/s1
InChIKeyWKEVYQHNGJGARI-AYBZRNKSSA-N
MW432.47 g/mol
LogP1.91
Rot. Bonds4

About 2-[(2R,4aS,12aR)-5-methyl-8-(oxane-4-carbonylamino)-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid

2-[(2R,4aS,12aR)-5-methyl-8-(oxane-4-carbonylamino)-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid (PubChem CID 54656845) has the molecular formula C22H28N2O7 and a molecular weight of 432.47 g/mol. Its IUPAC name is 2-[(2R,4aS,12aR)-5-methyl-8-(oxane-4-carbonylamino)-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2R,4aS,12aR)-5-methyl-8-(oxane-4-carbonylamino)-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid
PubChem CID54656845
Molecular FormulaC22H28N2O7
Molecular Weight432.47 g/mol
Exact Mass432.19
IUPAC Name2-[(2R,4aS,12aR)-5-methyl-8-(oxane-4-carbonylamino)-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid
SMILESCN1C(=O)c2cc(NC(=O)C3CCOCC3)ccc2OC[C@@H]2O[C@@H](CC(=O)O)CC[C@@H]21
InChIInChI=1S/C22H28N2O7/c1-24-17-4-3-15(11-20(25)26)31-19(17)12-30-18-5-2-14(10-16(18)22(24)28)23-21(27)13-6-8-29-9-7-13/h2,5,10,13,15,17,19H,3-4,6-9,11-12H2,1H3,(H,23,27)(H,25,26)/t15-,17+,19+/m1/s1
InChIKeyWKEVYQHNGJGARI-AYBZRNKSSA-N
XLogP1.91
TPSA114.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.47
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(2R,4aS,12aR)-5-methyl-8-(oxane-4-carbonylamino)-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid with MolForge

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Related Compounds

2-[(2S,4aS,12aR)-8-(cyclopentanecarbonylamino)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid
CID 54655018
methyl 2-[(2R,4aR,12aR)-5-methyl-8-(oxane-4-carbonylamino)-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetate
CID 54654941
N-[(2R,4aS,12aS)-2-[2-(cyclopentylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]oxane-4-carboxamide
CID 54657029
N-[(2S,4aS,12aR)-5-methyl-6-oxo-2-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]oxane-4-carboxamide
CID 54654833
2-[(2S,4aR,12aS)-5-methyl-6-oxo-8-(propanoylamino)-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid
CID 54655024
2-[(2R,4aR,12aS)-5-methyl-8-[(4-methylphenyl)carbamoylamino]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid
CID 54657135
2-[(2R,4aS,12aR)-8-[(2-methoxyacetyl)amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid
CID 54656029
2-[(2S,4aS,12aS)-8-[(2-chlorobenzoyl)amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid
CID 54655047
2-[(2S,4aR,12aR)-8-[(3,5-dimethylphenyl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid
CID 54655848
2-[(2S,4aR,12aS)-8-[(4-chlorobenzoyl)amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid
CID 54654044
2-[(2S,4aR,12aS)-8-[(3,5-difluorobenzoyl)amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid
CID 54656923
2-[(2S,4aS,12aS)-8-[(4-fluorobenzoyl)amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid
CID 54656363

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4aS,12aR)-5-methyl-8-(oxane-4-carbonylamino)-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid?
The IUPAC name of 2-[(2R,4aS,12aR)-5-methyl-8-(oxane-4-carbonylamino)-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid (CID 54656845) is 2-[(2R,4aS,12aR)-5-methyl-8-(oxane-4-carbonylamino)-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid.
What is the SMILES notation for 2-[(2R,4aS,12aR)-5-methyl-8-(oxane-4-carbonylamino)-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid?
The canonical SMILES for 2-[(2R,4aS,12aR)-5-methyl-8-(oxane-4-carbonylamino)-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid is CN1C(=O)c2cc(NC(=O)C3CCOCC3)ccc2OC[C@@H]2O[C@@H](CC(=O)O)CC[C@@H]21.
What is the InChIKey of 2-[(2R,4aS,12aR)-5-methyl-8-(oxane-4-carbonylamino)-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid?
The InChIKey is WKEVYQHNGJGARI-AYBZRNKSSA-N. The full InChI is InChI=1S/C22H28N2O7/c1-24-17-4-3-15(11-20(25)26)31-19(17)12-30-18-5-2-14(10-16(18)22(24)28)23-21(27)13-6-8-29-9-7-13/h2,5,10,13,15,17,19H,3-4,6-9,11-12H2,1H3,(H,23,27)(H,25,26)/t15-,17+,19+/m1/s1.
What are the key properties of 2-[(2R,4aS,12aR)-5-methyl-8-(oxane-4-carbonylamino)-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid?
2-[(2R,4aS,12aR)-5-methyl-8-(oxane-4-carbonylamino)-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid has a molecular weight of 432.47 g/mol, XLogP of 1.91, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,4aS,12aR)-5-methyl-8-(oxane-4-carbonylamino)-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid is sourced from PubChem (CID 54656845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).