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

C22H28N2O6 — CID 54655018

IUPAC2-[(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
SMILESCN1C(=O)c2cc(NC(=O)C3CCCC3)ccc2OC[C@@H]2O[C@H](CC(=O)O)CC[C@@H]21
InChIInChI=1S/C22H28N2O6/c1-24-17-8-7-15(11-20(25)26)30-19(17)12-29-18-9-6-14(10-16(18)22(24)28)23-21(27)13-4-2-3-5-13/h6,9-10,13,15,17,19H,2-5,7-8,11-12H2,1H3,(H,23,27)(H,25,26)/t15-,17-,19-/m0/s1
InChIKeyNZAUZBATINCGFL-IEZWGBDMSA-N
MW416.47 g/mol
LogP2.67
Rot. Bonds4

About 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

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 (PubChem CID 54655018) has the molecular formula C22H28N2O6 and a molecular weight of 416.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID54655018
Molecular FormulaC22H28N2O6
Molecular Weight416.47 g/mol
Exact Mass416.19
IUPAC Name2-[(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
SMILESCN1C(=O)c2cc(NC(=O)C3CCCC3)ccc2OC[C@@H]2O[C@H](CC(=O)O)CC[C@@H]21
InChIInChI=1S/C22H28N2O6/c1-24-17-8-7-15(11-20(25)26)30-19(17)12-29-18-9-6-14(10-16(18)22(24)28)23-21(27)13-4-2-3-5-13/h6,9-10,13,15,17,19H,2-5,7-8,11-12H2,1H3,(H,23,27)(H,25,26)/t15-,17-,19-/m0/s1
InChIKeyNZAUZBATINCGFL-IEZWGBDMSA-N
XLogP2.67
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
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
N-[(2R,4aS,12aS)-2-[2-(2-methoxyethylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]cyclopentanecarboxamide
CID 54657315
N-[(2R,4aS,12aR)-2-[2-(cyclohexylmethylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]cyclopropanecarboxamide
CID 54657421
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
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
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
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
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-[(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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1C(=O)c2cc(NC(=O)C3CCCC3)ccc2OC[C@@H]2O[C@H](CC(=O)O)CC[C@@H]21.
What is the InChIKey of 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?
The InChIKey is NZAUZBATINCGFL-IEZWGBDMSA-N. The full InChI is InChI=1S/C22H28N2O6/c1-24-17-8-7-15(11-20(25)26)30-19(17)12-29-18-9-6-14(10-16(18)22(24)28)23-21(27)13-4-2-3-5-13/h6,9-10,13,15,17,19H,2-5,7-8,11-12H2,1H3,(H,23,27)(H,25,26)/t15-,17-,19-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 416.47 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 54655018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).