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

C24H27N3O6 — CID 54657135

About 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

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 (PubChem CID 54657135) has the molecular formula C24H27N3O6 and a molecular weight of 453.50 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 54657135
• Molecular Formula: C24H27N3O6
• Molecular Weight: 453.50 g/mol
• Exact Mass: 453.19
• IUPAC Name: 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
• SMILES: Cc1ccc(NC(=O)Nc2ccc3c(c2)C(=O)N(C)[C@@H]2CC[C@H](CC(=O)O)O[C@@H]2CO3)cc1
• InChI: InChI=1S/C24H27N3O6/c1-14-3-5-15(6-4-14)25-24(31)26-16-7-10-20-18(11-16)23(30)27(2)19-9-8-17(12-22(28)29)33-21(19)13-32-20/h3-7,10-11,17,19,21H,8-9,12-13H2,1-2H3,(H,28,29)(H2,25,26,31)/t17-,19-,21-/m1/s1
• InChIKey: REMFCGXSNZVJRU-YFVAEKQCSA-N
• XLogP: 3.49
• TPSA: 117.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.50
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cc1ccc(NC(=O)Nc2ccc3c(c2)C(=O)N(C)[C@@H]2CC[C@H](CC(=O)O)O[C@@H]2CO3)cc1.

What is the InChIKey of 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?

The InChIKey is REMFCGXSNZVJRU-YFVAEKQCSA-N. The full InChI is InChI=1S/C24H27N3O6/c1-14-3-5-15(6-4-14)25-24(31)26-16-7-10-20-18(11-16)23(30)27(2)19-9-8-17(12-22(28)29)33-21(19)13-32-20/h3-7,10-11,17,19,21H,8-9,12-13H2,1-2H3,(H,28,29)(H2,25,26,31)/t17-,19-,21-/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 453.50 g/mol, XLogP of 3.49, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 54657135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).