(1E)-1-[(5Z)-3-ethyl-5-[[4-ethyl-5-[[3-ethyl-5-(5-ethyl-1,2-oxazol-4-yl)-4-methylpyrrol-2-ylidene]methyl]-3-methyl-1H-pyrrol-2-yl]methylidene]-4-methylpyrrol-2-ylidene]-2-iminopentan-3-one

C33H41N5O2 — CID 135804723

IUPAC(1E)-1-[(5Z)-3-ethyl-5-[[4-ethyl-5-[[3-ethyl-5-(5-ethyl-1,2-oxazol-4-yl)-4-methylpyrrol-2-ylidene]methyl]-3-methyl-1H-pyrrol-2-yl]methylidene]-4-methylpyrrol-2-ylidene]-2-iminopentan-3-one
SMILES[H]/N=C(/C=c1/[nH]/c(=C\c2[nH]c(C=C3N=C(c4cnoc4CC)C(C)=C3CC)c(CC)c2C)c(C)c1CC)C(=O)CC
InChIInChI=1S/C33H41N5O2/c1-9-21-18(6)26(36-28(21)14-25(34)31(39)12-4)15-27-19(7)22(10-2)29(37-27)16-30-23(11-3)20(8)33(38-30)24-17-35-40-32(24)13-5/h14-17,34,36-37H,9-13H2,1-8H3/b26-15-,28-14+,30-16?,34-25-
InChIKeyLNQQQBMBQABOGS-RFAJKOEESA-N
MW539.72 g/mol
LogP5.81
Rot. Bonds10

About (1E)-1-[(5Z)-3-ethyl-5-[[4-ethyl-5-[[3-ethyl-5-(5-ethyl-1,2-oxazol-4-yl)-4-methylpyrrol-2-ylidene]methyl]-3-methyl-1H-pyrrol-2-yl]methylidene]-4-methylpyrrol-2-ylidene]-2-iminopentan-3-one

(1E)-1-[(5Z)-3-ethyl-5-[[4-ethyl-5-[[3-ethyl-5-(5-ethyl-1,2-oxazol-4-yl)-4-methylpyrrol-2-ylidene]methyl]-3-methyl-1H-pyrrol-2-yl]methylidene]-4-methylpyrrol-2-ylidene]-2-iminopentan-3-one (PubChem CID 135804723) has the molecular formula C33H41N5O2 and a molecular weight of 539.72 g/mol. Its IUPAC name is (1E)-1-[(5Z)-3-ethyl-5-[[4-ethyl-5-[[3-ethyl-5-(5-ethyl-1,2-oxazol-4-yl)-4-methylpyrrol-2-ylidene]methyl]-3-methyl-1H-pyrrol-2-yl]methylidene]-4-methylpyrrol-2-ylidene]-2-iminopentan-3-one.

Molecular Properties

Compound Name(1E)-1-[(5Z)-3-ethyl-5-[[4-ethyl-5-[[3-ethyl-5-(5-ethyl-1,2-oxazol-4-yl)-4-methylpyrrol-2-ylidene]methyl]-3-methyl-1H-pyrrol-2-yl]methylidene]-4-methylpyrrol-2-ylidene]-2-iminopentan-3-one
PubChem CID135804723
Molecular FormulaC33H41N5O2
Molecular Weight539.72 g/mol
Exact Mass539.33
IUPAC Name(1E)-1-[(5Z)-3-ethyl-5-[[4-ethyl-5-[[3-ethyl-5-(5-ethyl-1,2-oxazol-4-yl)-4-methylpyrrol-2-ylidene]methyl]-3-methyl-1H-pyrrol-2-yl]methylidene]-4-methylpyrrol-2-ylidene]-2-iminopentan-3-one
SMILES[H]/N=C(/C=c1/[nH]/c(=C\c2[nH]c(C=C3N=C(c4cnoc4CC)C(C)=C3CC)c(CC)c2C)c(C)c1CC)C(=O)CC
InChIInChI=1S/C33H41N5O2/c1-9-21-18(6)26(36-28(21)14-25(34)31(39)12-4)15-27-19(7)22(10-2)29(37-27)16-30-23(11-3)20(8)33(38-30)24-17-35-40-32(24)13-5/h14-17,34,36-37H,9-13H2,1-8H3/b26-15-,28-14+,30-16?,34-25-
InChIKeyLNQQQBMBQABOGS-RFAJKOEESA-N
XLogP5.81
TPSA110.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.72
LogP ≤ 55.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (1E)-1-[(5Z)-3-ethyl-5-[[4-ethyl-5-[[3-ethyl-5-(5-ethyl-1,2-oxazol-4-yl)-4-methylpyrrol-2-ylidene]methyl]-3-methyl-1H-pyrrol-2-yl]methylidene]-4-methylpyrrol-2-ylidene]-2-iminopentan-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1E)-1-[(5Z)-3-ethyl-5-[[4-ethyl-5-[[3-ethyl-5-(5-ethyl-1,2-oxazol-4-yl)-4-methylpyrrol-2-ylidene]methyl]-3-methyl-1H-pyrrol-2-yl]methylidene]-4-methylpyrrol-2-ylidene]-2-iminopentan-3-one?
The IUPAC name of (1E)-1-[(5Z)-3-ethyl-5-[[4-ethyl-5-[[3-ethyl-5-(5-ethyl-1,2-oxazol-4-yl)-4-methylpyrrol-2-ylidene]methyl]-3-methyl-1H-pyrrol-2-yl]methylidene]-4-methylpyrrol-2-ylidene]-2-iminopentan-3-one (CID 135804723) is (1E)-1-[(5Z)-3-ethyl-5-[[4-ethyl-5-[[3-ethyl-5-(5-ethyl-1,2-oxazol-4-yl)-4-methylpyrrol-2-ylidene]methyl]-3-methyl-1H-pyrrol-2-yl]methylidene]-4-methylpyrrol-2-ylidene]-2-iminopentan-3-one.
What is the SMILES notation for (1E)-1-[(5Z)-3-ethyl-5-[[4-ethyl-5-[[3-ethyl-5-(5-ethyl-1,2-oxazol-4-yl)-4-methylpyrrol-2-ylidene]methyl]-3-methyl-1H-pyrrol-2-yl]methylidene]-4-methylpyrrol-2-ylidene]-2-iminopentan-3-one?
The canonical SMILES for (1E)-1-[(5Z)-3-ethyl-5-[[4-ethyl-5-[[3-ethyl-5-(5-ethyl-1,2-oxazol-4-yl)-4-methylpyrrol-2-ylidene]methyl]-3-methyl-1H-pyrrol-2-yl]methylidene]-4-methylpyrrol-2-ylidene]-2-iminopentan-3-one is [H]/N=C(/C=c1/[nH]/c(=C\c2[nH]c(C=C3N=C(c4cnoc4CC)C(C)=C3CC)c(CC)c2C)c(C)c1CC)C(=O)CC.
What is the InChIKey of (1E)-1-[(5Z)-3-ethyl-5-[[4-ethyl-5-[[3-ethyl-5-(5-ethyl-1,2-oxazol-4-yl)-4-methylpyrrol-2-ylidene]methyl]-3-methyl-1H-pyrrol-2-yl]methylidene]-4-methylpyrrol-2-ylidene]-2-iminopentan-3-one?
The InChIKey is LNQQQBMBQABOGS-RFAJKOEESA-N. The full InChI is InChI=1S/C33H41N5O2/c1-9-21-18(6)26(36-28(21)14-25(34)31(39)12-4)15-27-19(7)22(10-2)29(37-27)16-30-23(11-3)20(8)33(38-30)24-17-35-40-32(24)13-5/h14-17,34,36-37H,9-13H2,1-8H3/b26-15-,28-14+,30-16?,34-25-.
What are the key properties of (1E)-1-[(5Z)-3-ethyl-5-[[4-ethyl-5-[[3-ethyl-5-(5-ethyl-1,2-oxazol-4-yl)-4-methylpyrrol-2-ylidene]methyl]-3-methyl-1H-pyrrol-2-yl]methylidene]-4-methylpyrrol-2-ylidene]-2-iminopentan-3-one?
(1E)-1-[(5Z)-3-ethyl-5-[[4-ethyl-5-[[3-ethyl-5-(5-ethyl-1,2-oxazol-4-yl)-4-methylpyrrol-2-ylidene]methyl]-3-methyl-1H-pyrrol-2-yl]methylidene]-4-methylpyrrol-2-ylidene]-2-iminopentan-3-one has a molecular weight of 539.72 g/mol, XLogP of 5.81, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-[(5Z)-3-ethyl-5-[[4-ethyl-5-[[3-ethyl-5-(5-ethyl-1,2-oxazol-4-yl)-4-methylpyrrol-2-ylidene]methyl]-3-methyl-1H-pyrrol-2-yl]methylidene]-4-methylpyrrol-2-ylidene]-2-iminopentan-3-one is sourced from PubChem (CID 135804723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).