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

C25H29N3O6 — CID 54655848

IUPAC2-[(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
SMILESCc1cc(C)cc(NC(=O)Nc2ccc3c(c2)C(=O)N(C)[C@@H]2CC[C@@H](CC(=O)O)O[C@H]2CO3)c1
InChIInChI=1S/C25H29N3O6/c1-14-8-15(2)10-17(9-14)27-25(32)26-16-4-7-21-19(11-16)24(31)28(3)20-6-5-18(12-23(29)30)34-22(20)13-33-21/h4,7-11,18,20,22H,5-6,12-13H2,1-3H3,(H,29,30)(H2,26,27,32)/t18-,20+,22-/m0/s1
InChIKeyYREQAKFAFMSDCI-DWLFOUALSA-N
MW467.52 g/mol
LogP3.80
Rot. Bonds4

About 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

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 (PubChem CID 54655848) has the molecular formula C25H29N3O6 and a molecular weight of 467.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID54655848
Molecular FormulaC25H29N3O6
Molecular Weight467.52 g/mol
Exact Mass467.21
IUPAC Name2-[(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
SMILESCc1cc(C)cc(NC(=O)Nc2ccc3c(c2)C(=O)N(C)[C@@H]2CC[C@@H](CC(=O)O)O[C@H]2CO3)c1
InChIInChI=1S/C25H29N3O6/c1-14-8-15(2)10-17(9-14)27-25(32)26-16-4-7-21-19(11-16)24(31)28(3)20-6-5-18(12-23(29)30)34-22(20)13-33-21/h4,7-11,18,20,22H,5-6,12-13H2,1-3H3,(H,29,30)(H2,26,27,32)/t18-,20+,22-/m0/s1
InChIKeyYREQAKFAFMSDCI-DWLFOUALSA-N
XLogP3.80
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.52
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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,12aS)-5-methyl-8-[(2-methylphenyl)carbamoylamino]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid
CID 54656138
2-[(2R,4aS,12aS)-8-[(2-chlorophenyl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid
CID 54655812
2-[(2S,4aS,12aS)-5-methyl-6-oxo-8-(propylcarbamoylamino)-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid
CID 54655864
2-[(2S,4aR,12aR)-8-(cyclopentylcarbamoylamino)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid
CID 54655110
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-[(2S,4aS,12aR)-8-[(2-fluorophenyl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid
CID 54655661
methyl 2-[(2S,4aS,12aR)-5-methyl-8-[(4-methylphenyl)carbamoylamino]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetate
CID 54657172
methyl 2-[(2R,4aR,12aR)-5-methyl-8-[(4-methylphenyl)carbamoylamino]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetate
CID 54657169
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,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-[(2S,4aR,12aR)-5-methyl-8-[(3-methylphenyl)carbamoylamino]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetate
CID 54656938

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(C)cc(NC(=O)Nc2ccc3c(c2)C(=O)N(C)[C@@H]2CC[C@@H](CC(=O)O)O[C@H]2CO3)c1.
What is the InChIKey of 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?
The InChIKey is YREQAKFAFMSDCI-DWLFOUALSA-N. The full InChI is InChI=1S/C25H29N3O6/c1-14-8-15(2)10-17(9-14)27-25(32)26-16-4-7-21-19(11-16)24(31)28(3)20-6-5-18(12-23(29)30)34-22(20)13-33-21/h4,7-11,18,20,22H,5-6,12-13H2,1-3H3,(H,29,30)(H2,26,27,32)/t18-,20+,22-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 467.52 g/mol, XLogP of 3.80, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 54655848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).