3-[2-[[3-(2-carboxyethyl)-5-[(E)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)-methoxymethyl]-4-methyl-1H-pyrrol-2-yl]-methoxymethyl]-5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid

C35H40N4O8 — CID 69304975

IUPAC3-[2-[[3-(2-carboxyethyl)-5-[(E)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)-methoxymethyl]-4-methyl-1H-pyrrol-2-yl]-methoxymethyl]-5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
SMILESC=CC1=C(C)/C(=C(\OC)c2[nH]c(C(OC)c3[nH]c(/C=C4\NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)NC1=O
InChIInChI=1S/C35H40N4O8/c1-9-20-19(6)34(44)37-25(20)15-24-16(3)22(11-13-26(40)41)30(36-24)33(47-8)31-23(12-14-27(42)43)18(5)28(38-31)32(46-7)29-17(4)21(10-2)35(45)39-29/h9-10,15,33,36,38H,1-2,11-14H2,3-8H3,(H,37,44)(H,39,45)(H,40,41)(H,42,43)/b25-15-,32-29+
InChIKeyPYYDMUAKSAQPKJ-CWCMFYRQSA-N
MW644.73 g/mol
LogP4.65
Rot. Bonds14

About 3-[2-[[3-(2-carboxyethyl)-5-[(E)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)-methoxymethyl]-4-methyl-1H-pyrrol-2-yl]-methoxymethyl]-5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid

3-[2-[[3-(2-carboxyethyl)-5-[(E)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)-methoxymethyl]-4-methyl-1H-pyrrol-2-yl]-methoxymethyl]-5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid (PubChem CID 69304975) has the molecular formula C35H40N4O8 and a molecular weight of 644.73 g/mol. Its IUPAC name is 3-[2-[[3-(2-carboxyethyl)-5-[(E)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)-methoxymethyl]-4-methyl-1H-pyrrol-2-yl]-methoxymethyl]-5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[[3-(2-carboxyethyl)-5-[(E)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)-methoxymethyl]-4-methyl-1H-pyrrol-2-yl]-methoxymethyl]-5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
PubChem CID69304975
Molecular FormulaC35H40N4O8
Molecular Weight644.73 g/mol
Exact Mass644.28
IUPAC Name3-[2-[[3-(2-carboxyethyl)-5-[(E)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)-methoxymethyl]-4-methyl-1H-pyrrol-2-yl]-methoxymethyl]-5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
SMILESC=CC1=C(C)/C(=C(\OC)c2[nH]c(C(OC)c3[nH]c(/C=C4\NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)NC1=O
InChIInChI=1S/C35H40N4O8/c1-9-20-19(6)34(44)37-25(20)15-24-16(3)22(11-13-26(40)41)30(36-24)33(47-8)31-23(12-14-27(42)43)18(5)28(38-31)32(46-7)29-17(4)21(10-2)35(45)39-29/h9-10,15,33,36,38H,1-2,11-14H2,3-8H3,(H,37,44)(H,39,45)(H,40,41)(H,42,43)/b25-15-,32-29+
InChIKeyPYYDMUAKSAQPKJ-CWCMFYRQSA-N
XLogP4.65
TPSA182.84 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.73
LogP ≤ 54.65
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze 3-[2-[[3-(2-carboxyethyl)-5-[(E)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)-methoxymethyl]-4-methyl-1H-pyrrol-2-yl]-methoxymethyl]-5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid 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 3-[2-[[3-(2-carboxyethyl)-5-[(E)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)-methoxymethyl]-4-methyl-1H-pyrrol-2-yl]-methoxymethyl]-5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid?
The IUPAC name of 3-[2-[[3-(2-carboxyethyl)-5-[(E)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)-methoxymethyl]-4-methyl-1H-pyrrol-2-yl]-methoxymethyl]-5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid (CID 69304975) is 3-[2-[[3-(2-carboxyethyl)-5-[(E)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)-methoxymethyl]-4-methyl-1H-pyrrol-2-yl]-methoxymethyl]-5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid.
What is the SMILES notation for 3-[2-[[3-(2-carboxyethyl)-5-[(E)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)-methoxymethyl]-4-methyl-1H-pyrrol-2-yl]-methoxymethyl]-5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid?
The canonical SMILES for 3-[2-[[3-(2-carboxyethyl)-5-[(E)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)-methoxymethyl]-4-methyl-1H-pyrrol-2-yl]-methoxymethyl]-5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid is C=CC1=C(C)/C(=C(\OC)c2[nH]c(C(OC)c3[nH]c(/C=C4\NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)NC1=O.
What is the InChIKey of 3-[2-[[3-(2-carboxyethyl)-5-[(E)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)-methoxymethyl]-4-methyl-1H-pyrrol-2-yl]-methoxymethyl]-5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid?
The InChIKey is PYYDMUAKSAQPKJ-CWCMFYRQSA-N. The full InChI is InChI=1S/C35H40N4O8/c1-9-20-19(6)34(44)37-25(20)15-24-16(3)22(11-13-26(40)41)30(36-24)33(47-8)31-23(12-14-27(42)43)18(5)28(38-31)32(46-7)29-17(4)21(10-2)35(45)39-29/h9-10,15,33,36,38H,1-2,11-14H2,3-8H3,(H,37,44)(H,39,45)(H,40,41)(H,42,43)/b25-15-,32-29+.
What are the key properties of 3-[2-[[3-(2-carboxyethyl)-5-[(E)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)-methoxymethyl]-4-methyl-1H-pyrrol-2-yl]-methoxymethyl]-5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid?
3-[2-[[3-(2-carboxyethyl)-5-[(E)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)-methoxymethyl]-4-methyl-1H-pyrrol-2-yl]-methoxymethyl]-5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid has a molecular weight of 644.73 g/mol, XLogP of 4.65, 14 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[3-(2-carboxyethyl)-5-[(E)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)-methoxymethyl]-4-methyl-1H-pyrrol-2-yl]-methoxymethyl]-5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid is sourced from PubChem (CID 69304975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).