2-[(2S,4aR,12aR)-8-(ethylcarbamoylamino)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-methoxyethyl)acetamide

C22H32N4O6 — CID 54655288

IUPAC2-[(2S,4aR,12aR)-8-(ethylcarbamoylamino)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-methoxyethyl)acetamide
SMILESCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)NCCOC)O[C@H]1CO2
InChIInChI=1S/C22H32N4O6/c1-4-23-22(29)25-14-5-8-18-16(11-14)21(28)26(2)17-7-6-15(32-19(17)13-31-18)12-20(27)24-9-10-30-3/h5,8,11,15,17,19H,4,6-7,9-10,12-13H2,1-3H3,(H,24,27)(H2,23,25,29)/t15-,17+,19-/m0/s1
InChIKeyGZKDPSMCKMHZSQ-WDYCEAGBSA-N
MW448.52 g/mol
LogP1.36
Rot. Bonds7

About 2-[(2S,4aR,12aR)-8-(ethylcarbamoylamino)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-methoxyethyl)acetamide

2-[(2S,4aR,12aR)-8-(ethylcarbamoylamino)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-methoxyethyl)acetamide (PubChem CID 54655288) has the molecular formula C22H32N4O6 and a molecular weight of 448.52 g/mol. Its IUPAC name is 2-[(2S,4aR,12aR)-8-(ethylcarbamoylamino)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound Name2-[(2S,4aR,12aR)-8-(ethylcarbamoylamino)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-methoxyethyl)acetamide
PubChem CID54655288
Molecular FormulaC22H32N4O6
Molecular Weight448.52 g/mol
Exact Mass448.23
IUPAC Name2-[(2S,4aR,12aR)-8-(ethylcarbamoylamino)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-methoxyethyl)acetamide
SMILESCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)NCCOC)O[C@H]1CO2
InChIInChI=1S/C22H32N4O6/c1-4-23-22(29)25-14-5-8-18-16(11-14)21(28)26(2)17-7-6-15(32-19(17)13-31-18)12-20(27)24-9-10-30-3/h5,8,11,15,17,19H,4,6-7,9-10,12-13H2,1-3H3,(H,24,27)(H2,23,25,29)/t15-,17+,19-/m0/s1
InChIKeyGZKDPSMCKMHZSQ-WDYCEAGBSA-N
XLogP1.36
TPSA118.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[(2R,4aR,12aR)-8-(ethylcarbamoylamino)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-methoxyethyl)acetamide
CID 54655285
2-[(2R,4aS,12aS)-8-(ethylcarbamoylamino)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-methoxyethyl)acetamide
CID 54655291
2-[(2R,4aS,12aR)-5-methyl-6-oxo-8-(phenylcarbamoylamino)-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-methoxyethyl)acetamide
CID 54656611
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]butanamide
CID 54655820
N-[(2S,4aR,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]butanamide
CID 54655813
2-[(2S,4aR,12aR)-8-[(2-methoxyacetyl)amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-methoxyethyl)acetamide
CID 54656997
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
2-[(2R,4aS,12aR)-8-acetamido-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-ethylacetamide
CID 54654218
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
2-[(2S,4aS,12aS)-8-(ethylcarbamoylamino)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-phenylacetamide
CID 54656980
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-[(2S,4aS,12aR)-8-[(4-fluorophenyl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-ethylacetamide
CID 54655338

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4aR,12aR)-8-(ethylcarbamoylamino)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-methoxyethyl)acetamide?
The IUPAC name of 2-[(2S,4aR,12aR)-8-(ethylcarbamoylamino)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-methoxyethyl)acetamide (CID 54655288) is 2-[(2S,4aR,12aR)-8-(ethylcarbamoylamino)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for 2-[(2S,4aR,12aR)-8-(ethylcarbamoylamino)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-methoxyethyl)acetamide?
The canonical SMILES for 2-[(2S,4aR,12aR)-8-(ethylcarbamoylamino)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-methoxyethyl)acetamide is CCNC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)NCCOC)O[C@H]1CO2.
What is the InChIKey of 2-[(2S,4aR,12aR)-8-(ethylcarbamoylamino)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-methoxyethyl)acetamide?
The InChIKey is GZKDPSMCKMHZSQ-WDYCEAGBSA-N. The full InChI is InChI=1S/C22H32N4O6/c1-4-23-22(29)25-14-5-8-18-16(11-14)21(28)26(2)17-7-6-15(32-19(17)13-31-18)12-20(27)24-9-10-30-3/h5,8,11,15,17,19H,4,6-7,9-10,12-13H2,1-3H3,(H,24,27)(H2,23,25,29)/t15-,17+,19-/m0/s1.
What are the key properties of 2-[(2S,4aR,12aR)-8-(ethylcarbamoylamino)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-methoxyethyl)acetamide?
2-[(2S,4aR,12aR)-8-(ethylcarbamoylamino)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-methoxyethyl)acetamide has a molecular weight of 448.52 g/mol, XLogP of 1.36, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4aR,12aR)-8-(ethylcarbamoylamino)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 54655288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).