(2E,4Z)-5-amino-3-[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-[5,7-dioxo-6-(3-pyrrolidin-1-ylpropyl)-3H-pyrrolo[3,4-f]benzimidazol-2-yl]penta-2,4-dienal

C32H38N6O5 — CID 89297923

IUPAC(2E,4Z)-5-amino-3-[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-[5,7-dioxo-6-(3-pyrrolidin-1-ylpropyl)-3H-pyrrolo[3,4-f]benzimidazol-2-yl]penta-2,4-dienal
SMILESCc1ccc(OC[C@H](O)CNC(/C=C\N)=C(/C=O)c2nc3cc4c(cc3[nH]2)C(=O)N(CCCN2CCCC2)C4=O)c(C)c1
InChIInChI=1S/C32H38N6O5/c1-20-6-7-29(21(2)14-20)43-19-22(40)17-34-26(8-9-33)25(18-39)30-35-27-15-23-24(16-28(27)36-30)32(42)38(31(23)41)13-5-12-37-10-3-4-11-37/h6-9,14-16,18,22,34,40H,3-5,10-13,17,19,33H2,1-2H3,(H,35,36)/b9-8-,26-25-/t22-/m1/s1
InChIKeyUQOLODRIRMABPE-VNBZDEBLSA-N
MW586.69 g/mol
LogP2.67
Rot. Bonds13

About (2E,4Z)-5-amino-3-[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-[5,7-dioxo-6-(3-pyrrolidin-1-ylpropyl)-3H-pyrrolo[3,4-f]benzimidazol-2-yl]penta-2,4-dienal

(2E,4Z)-5-amino-3-[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-[5,7-dioxo-6-(3-pyrrolidin-1-ylpropyl)-3H-pyrrolo[3,4-f]benzimidazol-2-yl]penta-2,4-dienal (PubChem CID 89297923) has the molecular formula C32H38N6O5 and a molecular weight of 586.69 g/mol. Its IUPAC name is (2E,4Z)-5-amino-3-[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-[5,7-dioxo-6-(3-pyrrolidin-1-ylpropyl)-3H-pyrrolo[3,4-f]benzimidazol-2-yl]penta-2,4-dienal.

Molecular Properties

Compound Name(2E,4Z)-5-amino-3-[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-[5,7-dioxo-6-(3-pyrrolidin-1-ylpropyl)-3H-pyrrolo[3,4-f]benzimidazol-2-yl]penta-2,4-dienal
PubChem CID89297923
Molecular FormulaC32H38N6O5
Molecular Weight586.69 g/mol
Exact Mass586.29
IUPAC Name(2E,4Z)-5-amino-3-[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-[5,7-dioxo-6-(3-pyrrolidin-1-ylpropyl)-3H-pyrrolo[3,4-f]benzimidazol-2-yl]penta-2,4-dienal
SMILESCc1ccc(OC[C@H](O)CNC(/C=C\N)=C(/C=O)c2nc3cc4c(cc3[nH]2)C(=O)N(CCCN2CCCC2)C4=O)c(C)c1
InChIInChI=1S/C32H38N6O5/c1-20-6-7-29(21(2)14-20)43-19-22(40)17-34-26(8-9-33)25(18-39)30-35-27-15-23-24(16-28(27)36-30)32(42)38(31(23)41)13-5-12-37-10-3-4-11-37/h6-9,14-16,18,22,34,40H,3-5,10-13,17,19,33H2,1-2H3,(H,35,36)/b9-8-,26-25-/t22-/m1/s1
InChIKeyUQOLODRIRMABPE-VNBZDEBLSA-N
XLogP2.67
TPSA153.88 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.69
LogP ≤ 52.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-5-amino-3-[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-[5,7-dioxo-6-(3-pyrrolidin-1-ylpropyl)-3H-pyrrolo[3,4-f]benzimidazol-2-yl]penta-2,4-dienal?
The IUPAC name of (2E,4Z)-5-amino-3-[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-[5,7-dioxo-6-(3-pyrrolidin-1-ylpropyl)-3H-pyrrolo[3,4-f]benzimidazol-2-yl]penta-2,4-dienal (CID 89297923) is (2E,4Z)-5-amino-3-[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-[5,7-dioxo-6-(3-pyrrolidin-1-ylpropyl)-3H-pyrrolo[3,4-f]benzimidazol-2-yl]penta-2,4-dienal.
What is the SMILES notation for (2E,4Z)-5-amino-3-[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-[5,7-dioxo-6-(3-pyrrolidin-1-ylpropyl)-3H-pyrrolo[3,4-f]benzimidazol-2-yl]penta-2,4-dienal?
The canonical SMILES for (2E,4Z)-5-amino-3-[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-[5,7-dioxo-6-(3-pyrrolidin-1-ylpropyl)-3H-pyrrolo[3,4-f]benzimidazol-2-yl]penta-2,4-dienal is Cc1ccc(OC[C@H](O)CNC(/C=C\N)=C(/C=O)c2nc3cc4c(cc3[nH]2)C(=O)N(CCCN2CCCC2)C4=O)c(C)c1.
What is the InChIKey of (2E,4Z)-5-amino-3-[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-[5,7-dioxo-6-(3-pyrrolidin-1-ylpropyl)-3H-pyrrolo[3,4-f]benzimidazol-2-yl]penta-2,4-dienal?
The InChIKey is UQOLODRIRMABPE-VNBZDEBLSA-N. The full InChI is InChI=1S/C32H38N6O5/c1-20-6-7-29(21(2)14-20)43-19-22(40)17-34-26(8-9-33)25(18-39)30-35-27-15-23-24(16-28(27)36-30)32(42)38(31(23)41)13-5-12-37-10-3-4-11-37/h6-9,14-16,18,22,34,40H,3-5,10-13,17,19,33H2,1-2H3,(H,35,36)/b9-8-,26-25-/t22-/m1/s1.
What are the key properties of (2E,4Z)-5-amino-3-[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-[5,7-dioxo-6-(3-pyrrolidin-1-ylpropyl)-3H-pyrrolo[3,4-f]benzimidazol-2-yl]penta-2,4-dienal?
(2E,4Z)-5-amino-3-[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-[5,7-dioxo-6-(3-pyrrolidin-1-ylpropyl)-3H-pyrrolo[3,4-f]benzimidazol-2-yl]penta-2,4-dienal has a molecular weight of 586.69 g/mol, XLogP of 2.67, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-5-amino-3-[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-[5,7-dioxo-6-(3-pyrrolidin-1-ylpropyl)-3H-pyrrolo[3,4-f]benzimidazol-2-yl]penta-2,4-dienal is sourced from PubChem (CID 89297923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).