[(2R,3R,4S,5R)-2,3-diacetyloxy-5-[2-oxo-3-[(2-phenoxyacetyl)amino]-4-[(E)-2-phenylethenyl]azetidin-1-yl]oxan-4-yl] acetate

C30H32N2O10 — CID 11570566

IUPAC[(2R,3R,4S,5R)-2,3-diacetyloxy-5-[2-oxo-3-[(2-phenoxyacetyl)amino]-4-[(E)-2-phenylethenyl]azetidin-1-yl]oxan-4-yl] acetate
SMILESCC(=O)O[C@H]1OC[C@@H](N2C(=O)C(NC(=O)COc3ccccc3)C2/C=C/c2ccccc2)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C30H32N2O10/c1-18(33)40-27-24(16-39-30(42-20(3)35)28(27)41-19(2)34)32-23(15-14-21-10-6-4-7-11-21)26(29(32)37)31-25(36)17-38-22-12-8-5-9-13-22/h4-15,23-24,26-28,30H,16-17H2,1-3H3,(H,31,36)/b15-14+/t23?,24-,26?,27+,28-,30-/m1/s1
InChIKeyYETVWGAJXMNZCM-PSDWWDHLSA-N
MW580.59 g/mol
LogP1.63
Rot. Bonds10

About [(2R,3R,4S,5R)-2,3-diacetyloxy-5-[2-oxo-3-[(2-phenoxyacetyl)amino]-4-[(E)-2-phenylethenyl]azetidin-1-yl]oxan-4-yl] acetate

[(2R,3R,4S,5R)-2,3-diacetyloxy-5-[2-oxo-3-[(2-phenoxyacetyl)amino]-4-[(E)-2-phenylethenyl]azetidin-1-yl]oxan-4-yl] acetate (PubChem CID 11570566) has the molecular formula C30H32N2O10 and a molecular weight of 580.59 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-2,3-diacetyloxy-5-[2-oxo-3-[(2-phenoxyacetyl)amino]-4-[(E)-2-phenylethenyl]azetidin-1-yl]oxan-4-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-2,3-diacetyloxy-5-[2-oxo-3-[(2-phenoxyacetyl)amino]-4-[(E)-2-phenylethenyl]azetidin-1-yl]oxan-4-yl] acetate
PubChem CID11570566
Molecular FormulaC30H32N2O10
Molecular Weight580.59 g/mol
Exact Mass580.21
IUPAC Name[(2R,3R,4S,5R)-2,3-diacetyloxy-5-[2-oxo-3-[(2-phenoxyacetyl)amino]-4-[(E)-2-phenylethenyl]azetidin-1-yl]oxan-4-yl] acetate
SMILESCC(=O)O[C@H]1OC[C@@H](N2C(=O)C(NC(=O)COc3ccccc3)C2/C=C/c2ccccc2)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C30H32N2O10/c1-18(33)40-27-24(16-39-30(42-20(3)35)28(27)41-19(2)34)32-23(15-14-21-10-6-4-7-11-21)26(29(32)37)31-25(36)17-38-22-12-8-5-9-13-22/h4-15,23-24,26-28,30H,16-17H2,1-3H3,(H,31,36)/b15-14+/t23?,24-,26?,27+,28-,30-/m1/s1
InChIKeyYETVWGAJXMNZCM-PSDWWDHLSA-N
XLogP1.63
TPSA146.77 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.59
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(2R,3R,4S,5R)-2,3-diacetyloxy-5-[2-oxo-3-[(2-phenoxyacetyl)amino]-4-[(E)-2-phenylethenyl]azetidin-1-yl]oxan-4-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-2,3-diacetyloxy-5-[2-oxo-3-[(2-phenoxyacetyl)amino]-4-[(E)-2-phenylethenyl]azetidin-1-yl]oxan-4-yl] acetate?
The IUPAC name of [(2R,3R,4S,5R)-2,3-diacetyloxy-5-[2-oxo-3-[(2-phenoxyacetyl)amino]-4-[(E)-2-phenylethenyl]azetidin-1-yl]oxan-4-yl] acetate (CID 11570566) is [(2R,3R,4S,5R)-2,3-diacetyloxy-5-[2-oxo-3-[(2-phenoxyacetyl)amino]-4-[(E)-2-phenylethenyl]azetidin-1-yl]oxan-4-yl] acetate.
What is the SMILES notation for [(2R,3R,4S,5R)-2,3-diacetyloxy-5-[2-oxo-3-[(2-phenoxyacetyl)amino]-4-[(E)-2-phenylethenyl]azetidin-1-yl]oxan-4-yl] acetate?
The canonical SMILES for [(2R,3R,4S,5R)-2,3-diacetyloxy-5-[2-oxo-3-[(2-phenoxyacetyl)amino]-4-[(E)-2-phenylethenyl]azetidin-1-yl]oxan-4-yl] acetate is CC(=O)O[C@H]1OC[C@@H](N2C(=O)C(NC(=O)COc3ccccc3)C2/C=C/c2ccccc2)[C@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R)-2,3-diacetyloxy-5-[2-oxo-3-[(2-phenoxyacetyl)amino]-4-[(E)-2-phenylethenyl]azetidin-1-yl]oxan-4-yl] acetate?
The InChIKey is YETVWGAJXMNZCM-PSDWWDHLSA-N. The full InChI is InChI=1S/C30H32N2O10/c1-18(33)40-27-24(16-39-30(42-20(3)35)28(27)41-19(2)34)32-23(15-14-21-10-6-4-7-11-21)26(29(32)37)31-25(36)17-38-22-12-8-5-9-13-22/h4-15,23-24,26-28,30H,16-17H2,1-3H3,(H,31,36)/b15-14+/t23?,24-,26?,27+,28-,30-/m1/s1.
What are the key properties of [(2R,3R,4S,5R)-2,3-diacetyloxy-5-[2-oxo-3-[(2-phenoxyacetyl)amino]-4-[(E)-2-phenylethenyl]azetidin-1-yl]oxan-4-yl] acetate?
[(2R,3R,4S,5R)-2,3-diacetyloxy-5-[2-oxo-3-[(2-phenoxyacetyl)amino]-4-[(E)-2-phenylethenyl]azetidin-1-yl]oxan-4-yl] acetate has a molecular weight of 580.59 g/mol, XLogP of 1.63, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-2,3-diacetyloxy-5-[2-oxo-3-[(2-phenoxyacetyl)amino]-4-[(E)-2-phenylethenyl]azetidin-1-yl]oxan-4-yl] acetate is sourced from PubChem (CID 11570566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).