3-[2-[[3-(2-carboxyethyl)-4-methyl-5-[(Z)-(4-methyl-5-oxo-3-phenylpyrrol-2-ylidene)methyl]-1H-pyrrol-2-yl]methyl]-4-methyl-5-[(Z)-(3-methyl-5-oxo-4-phenylpyrrol-2-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid

C41H40N4O6 — CID 24969857

IUPAC3-[2-[[3-(2-carboxyethyl)-4-methyl-5-[(Z)-(4-methyl-5-oxo-3-phenylpyrrol-2-ylidene)methyl]-1H-pyrrol-2-yl]methyl]-4-methyl-5-[(Z)-(3-methyl-5-oxo-4-phenylpyrrol-2-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid
SMILESCC1=C(c2ccccc2)/C(=C/c2[nH]c(Cc3[nH]c(/C=C4\NC(=O)C(c5ccccc5)=C4C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)NC1=O
InChIInChI=1S/C41H40N4O6/c1-22-28(15-17-36(46)47)33(42-30(22)19-32-24(3)39(41(51)44-32)27-13-9-6-10-14-27)21-34-29(16-18-37(48)49)23(2)31(43-34)20-35-38(25(4)40(50)45-35)26-11-7-5-8-12-26/h5-14,19-20,42-43H,15-18,21H2,1-4H3,(H,44,51)(H,45,50)(H,46,47)(H,48,49)/b32-19-,35-20-
InChIKeyCNVABNRNLNQVHN-MDCBXOMKSA-N
MW684.79 g/mol
LogP6.47
Rot. Bonds12

About 3-[2-[[3-(2-carboxyethyl)-4-methyl-5-[(Z)-(4-methyl-5-oxo-3-phenylpyrrol-2-ylidene)methyl]-1H-pyrrol-2-yl]methyl]-4-methyl-5-[(Z)-(3-methyl-5-oxo-4-phenylpyrrol-2-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid

3-[2-[[3-(2-carboxyethyl)-4-methyl-5-[(Z)-(4-methyl-5-oxo-3-phenylpyrrol-2-ylidene)methyl]-1H-pyrrol-2-yl]methyl]-4-methyl-5-[(Z)-(3-methyl-5-oxo-4-phenylpyrrol-2-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid (PubChem CID 24969857) has the molecular formula C41H40N4O6 and a molecular weight of 684.79 g/mol. Its IUPAC name is 3-[2-[[3-(2-carboxyethyl)-4-methyl-5-[(Z)-(4-methyl-5-oxo-3-phenylpyrrol-2-ylidene)methyl]-1H-pyrrol-2-yl]methyl]-4-methyl-5-[(Z)-(3-methyl-5-oxo-4-phenylpyrrol-2-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[[3-(2-carboxyethyl)-4-methyl-5-[(Z)-(4-methyl-5-oxo-3-phenylpyrrol-2-ylidene)methyl]-1H-pyrrol-2-yl]methyl]-4-methyl-5-[(Z)-(3-methyl-5-oxo-4-phenylpyrrol-2-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid
PubChem CID24969857
Molecular FormulaC41H40N4O6
Molecular Weight684.79 g/mol
Exact Mass684.29
IUPAC Name3-[2-[[3-(2-carboxyethyl)-4-methyl-5-[(Z)-(4-methyl-5-oxo-3-phenylpyrrol-2-ylidene)methyl]-1H-pyrrol-2-yl]methyl]-4-methyl-5-[(Z)-(3-methyl-5-oxo-4-phenylpyrrol-2-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid
SMILESCC1=C(c2ccccc2)/C(=C/c2[nH]c(Cc3[nH]c(/C=C4\NC(=O)C(c5ccccc5)=C4C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)NC1=O
InChIInChI=1S/C41H40N4O6/c1-22-28(15-17-36(46)47)33(42-30(22)19-32-24(3)39(41(51)44-32)27-13-9-6-10-14-27)21-34-29(16-18-37(48)49)23(2)31(43-34)20-35-38(25(4)40(50)45-35)26-11-7-5-8-12-26/h5-14,19-20,42-43H,15-18,21H2,1-4H3,(H,44,51)(H,45,50)(H,46,47)(H,48,49)/b32-19-,35-20-
InChIKeyCNVABNRNLNQVHN-MDCBXOMKSA-N
XLogP6.47
TPSA164.38 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500684.79
LogP ≤ 56.47
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Analyze 3-[2-[[3-(2-carboxyethyl)-4-methyl-5-[(Z)-(4-methyl-5-oxo-3-phenylpyrrol-2-ylidene)methyl]-1H-pyrrol-2-yl]methyl]-4-methyl-5-[(Z)-(3-methyl-5-oxo-4-phenylpyrrol-2-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[3-(2-carboxyethyl)-4-methyl-5-[(Z)-(4-methyl-5-oxo-3-phenylpyrrol-2-ylidene)methyl]-1H-pyrrol-2-yl]methyl]-4-methyl-5-[(Z)-(3-methyl-5-oxo-4-phenylpyrrol-2-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid?
The IUPAC name of 3-[2-[[3-(2-carboxyethyl)-4-methyl-5-[(Z)-(4-methyl-5-oxo-3-phenylpyrrol-2-ylidene)methyl]-1H-pyrrol-2-yl]methyl]-4-methyl-5-[(Z)-(3-methyl-5-oxo-4-phenylpyrrol-2-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid (CID 24969857) is 3-[2-[[3-(2-carboxyethyl)-4-methyl-5-[(Z)-(4-methyl-5-oxo-3-phenylpyrrol-2-ylidene)methyl]-1H-pyrrol-2-yl]methyl]-4-methyl-5-[(Z)-(3-methyl-5-oxo-4-phenylpyrrol-2-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid.
What is the SMILES notation for 3-[2-[[3-(2-carboxyethyl)-4-methyl-5-[(Z)-(4-methyl-5-oxo-3-phenylpyrrol-2-ylidene)methyl]-1H-pyrrol-2-yl]methyl]-4-methyl-5-[(Z)-(3-methyl-5-oxo-4-phenylpyrrol-2-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid?
The canonical SMILES for 3-[2-[[3-(2-carboxyethyl)-4-methyl-5-[(Z)-(4-methyl-5-oxo-3-phenylpyrrol-2-ylidene)methyl]-1H-pyrrol-2-yl]methyl]-4-methyl-5-[(Z)-(3-methyl-5-oxo-4-phenylpyrrol-2-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid is CC1=C(c2ccccc2)/C(=C/c2[nH]c(Cc3[nH]c(/C=C4\NC(=O)C(c5ccccc5)=C4C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)NC1=O.
What is the InChIKey of 3-[2-[[3-(2-carboxyethyl)-4-methyl-5-[(Z)-(4-methyl-5-oxo-3-phenylpyrrol-2-ylidene)methyl]-1H-pyrrol-2-yl]methyl]-4-methyl-5-[(Z)-(3-methyl-5-oxo-4-phenylpyrrol-2-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid?
The InChIKey is CNVABNRNLNQVHN-MDCBXOMKSA-N. The full InChI is InChI=1S/C41H40N4O6/c1-22-28(15-17-36(46)47)33(42-30(22)19-32-24(3)39(41(51)44-32)27-13-9-6-10-14-27)21-34-29(16-18-37(48)49)23(2)31(43-34)20-35-38(25(4)40(50)45-35)26-11-7-5-8-12-26/h5-14,19-20,42-43H,15-18,21H2,1-4H3,(H,44,51)(H,45,50)(H,46,47)(H,48,49)/b32-19-,35-20-.
What are the key properties of 3-[2-[[3-(2-carboxyethyl)-4-methyl-5-[(Z)-(4-methyl-5-oxo-3-phenylpyrrol-2-ylidene)methyl]-1H-pyrrol-2-yl]methyl]-4-methyl-5-[(Z)-(3-methyl-5-oxo-4-phenylpyrrol-2-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid?
3-[2-[[3-(2-carboxyethyl)-4-methyl-5-[(Z)-(4-methyl-5-oxo-3-phenylpyrrol-2-ylidene)methyl]-1H-pyrrol-2-yl]methyl]-4-methyl-5-[(Z)-(3-methyl-5-oxo-4-phenylpyrrol-2-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid has a molecular weight of 684.79 g/mol, XLogP of 6.47, 12 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[3-(2-carboxyethyl)-4-methyl-5-[(Z)-(4-methyl-5-oxo-3-phenylpyrrol-2-ylidene)methyl]-1H-pyrrol-2-yl]methyl]-4-methyl-5-[(Z)-(3-methyl-5-oxo-4-phenylpyrrol-2-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid is sourced from PubChem (CID 24969857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).