[(E)-3-[3-[3-[[(2R)-6-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxohexanoyl]amino]propanoylamino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]prop-2-enyl] 2,2-dimethylpropanoate

C33H43N3O12 — CID 157133170

About [(E)-3-[3-[3-[[(2R)-6-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxohexanoyl]amino]propanoylamino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]prop-2-enyl] 2,2-dimethylpropanoate

[(E)-3-[3-[3-[[(2R)-6-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxohexanoyl]amino]propanoylamino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]prop-2-enyl] 2,2-dimethylpropanoate (PubChem CID 157133170) has the molecular formula C33H43N3O12 and a molecular weight of 673.72 g/mol. Its IUPAC name is [(E)-3-[3-[3-[[(2R)-6-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxohexanoyl]amino]propanoylamino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]prop-2-enyl] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [(E)-3-[3-[3-[[(2R)-6-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxohexanoyl]amino]propanoylamino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]prop-2-enyl] 2,2-dimethylpropanoate
• PubChem CID: 157133170
• Molecular Formula: C33H43N3O12
• Molecular Weight: 673.72 g/mol
• Exact Mass: 673.28
• IUPAC Name: [(E)-3-[3-[3-[[(2R)-6-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxohexanoyl]amino]propanoylamino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]prop-2-enyl] 2,2-dimethylpropanoate
• SMILES: C[C@H](CC(=O)CCN1C(=O)C=CC1=O)C(=O)NCCC(=O)Nc1cc(/C=C/COC(=O)C(C)(C)C)ccc1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C33H43N3O12/c1-19(16-21(37)12-14-36-26(40)9-10-27(36)41)30(44)34-13-11-25(39)35-22-17-20(6-5-15-46-32(45)33(2,3)4)7-8-24(22)48-31-29(43)28(42)23(38)18-47-31/h5-10,17,19,23,28-29,31,38,42-43H,11-16,18H2,1-4H3,(H,34,44)(H,35,39)/b6-5+/t19-,23-,28+,29-,31+/m1/s1
• InChIKey: BYITVAQBUKVNTD-AYNSDWQHSA-N
• XLogP: 0.46
• TPSA: 218.10 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.72
LogP ≤ 5	0.46
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(E)-3-[3-[3-[[(2R)-6-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxohexanoyl]amino]propanoylamino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]prop-2-enyl] 2,2-dimethylpropanoate?

The IUPAC name of [(E)-3-[3-[3-[[(2R)-6-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxohexanoyl]amino]propanoylamino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]prop-2-enyl] 2,2-dimethylpropanoate (CID 157133170) is [(E)-3-[3-[3-[[(2R)-6-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxohexanoyl]amino]propanoylamino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]prop-2-enyl] 2,2-dimethylpropanoate.

What is the SMILES notation for [(E)-3-[3-[3-[[(2R)-6-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxohexanoyl]amino]propanoylamino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]prop-2-enyl] 2,2-dimethylpropanoate?

The canonical SMILES for [(E)-3-[3-[3-[[(2R)-6-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxohexanoyl]amino]propanoylamino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]prop-2-enyl] 2,2-dimethylpropanoate is C[C@H](CC(=O)CCN1C(=O)C=CC1=O)C(=O)NCCC(=O)Nc1cc(/C=C/COC(=O)C(C)(C)C)ccc1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of [(E)-3-[3-[3-[[(2R)-6-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxohexanoyl]amino]propanoylamino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]prop-2-enyl] 2,2-dimethylpropanoate?

The InChIKey is BYITVAQBUKVNTD-AYNSDWQHSA-N. The full InChI is InChI=1S/C33H43N3O12/c1-19(16-21(37)12-14-36-26(40)9-10-27(36)41)30(44)34-13-11-25(39)35-22-17-20(6-5-15-46-32(45)33(2,3)4)7-8-24(22)48-31-29(43)28(42)23(38)18-47-31/h5-10,17,19,23,28-29,31,38,42-43H,11-16,18H2,1-4H3,(H,34,44)(H,35,39)/b6-5+/t19-,23-,28+,29-,31+/m1/s1.

What are the key properties of [(E)-3-[3-[3-[[(2R)-6-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxohexanoyl]amino]propanoylamino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]prop-2-enyl] 2,2-dimethylpropanoate?

[(E)-3-[3-[3-[[(2R)-6-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxohexanoyl]amino]propanoylamino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]prop-2-enyl] 2,2-dimethylpropanoate has a molecular weight of 673.72 g/mol, XLogP of 0.46, 15 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-3-[3-[3-[[(2R)-6-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxohexanoyl]amino]propanoylamino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]prop-2-enyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 157133170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).