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

C20H27N3O6 — CID 54655864

IUPAC2-[(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
SMILESCCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)O)O[C@@H]1CO2
InChIInChI=1S/C20H27N3O6/c1-3-8-21-20(27)22-12-4-7-16-14(9-12)19(26)23(2)15-6-5-13(10-18(24)25)29-17(15)11-28-16/h4,7,9,13,15,17H,3,5-6,8,10-11H2,1-2H3,(H,24,25)(H2,21,22,27)/t13-,15-,17+/m0/s1
InChIKeyHSFDRZMOUIJELO-JLJPHGGASA-N
MW405.45 g/mol
LogP2.07
Rot. Bonds5

About 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

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 (PubChem CID 54655864) has the molecular formula C20H27N3O6 and a molecular weight of 405.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID54655864
Molecular FormulaC20H27N3O6
Molecular Weight405.45 g/mol
Exact Mass405.19
IUPAC Name2-[(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
SMILESCCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)O)O[C@@H]1CO2
InChIInChI=1S/C20H27N3O6/c1-3-8-21-20(27)22-12-4-7-16-14(9-12)19(26)23(2)15-6-5-13(10-18(24)25)29-17(15)11-28-16/h4,7,9,13,15,17H,3,5-6,8,10-11H2,1-2H3,(H,24,25)(H2,21,22,27)/t13-,15-,17+/m0/s1
InChIKeyHSFDRZMOUIJELO-JLJPHGGASA-N
XLogP2.07
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 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 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-[(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,4aS,12aS)-5-methyl-6-oxo-8-(propylcarbamoylamino)-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[3-(dimethylamino)propyl]acetamide
CID 134830329
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
N-[(2R,4aR,12aS)-5-methyl-6-oxo-2-[2-oxo-2-(propylamino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]butanamide
CID 54657176
N-[(2S,4aR,12aR)-5-methyl-6-oxo-2-[2-oxo-2-(propylamino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]propanamide
CID 54656877
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-[(2R,4aR,12aS)-8-[(2-methoxyacetyl)amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-propylacetamide
CID 54656142
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-[(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
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-[(2R,4aS,12aR)-8-(ethylcarbamoylamino)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-phenylacetamide
CID 54656975

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)O)O[C@@H]1CO2.
What is the InChIKey of 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?
The InChIKey is HSFDRZMOUIJELO-JLJPHGGASA-N. The full InChI is InChI=1S/C20H27N3O6/c1-3-8-21-20(27)22-12-4-7-16-14(9-12)19(26)23(2)15-6-5-13(10-18(24)25)29-17(15)11-28-16/h4,7,9,13,15,17H,3,5-6,8,10-11H2,1-2H3,(H,24,25)(H2,21,22,27)/t13-,15-,17+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 405.45 g/mol, XLogP of 2.07, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 54655864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).