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

C33H38N4O6S — CID 154815641

IUPAC3-[2-[[3-(2-carboxyethyl)-4-methyl-5-[(Z)-[4-methyl-5-oxo-3-[(1S)-1-sulfanylethyl]pyrrol-2-ylidene]methyl]-1H-pyrrol-2-yl]methyl]-5-[(E)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
SMILESC=CC1=C(C)/C(=C\c2[nH]c(Cc3[nH]c(/C=C4\NC(=O)C(C)=C4[C@H](C)S)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)NC1=O
InChIInChI=1S/C33H38N4O6S/c1-7-20-15(2)25(36-33(20)43)12-23-16(3)21(8-10-29(38)39)26(34-23)14-27-22(9-11-30(40)41)17(4)24(35-27)13-28-31(19(6)44)18(5)32(42)37-28/h7,12-13,19,34-35,44H,1,8-11,14H2,2-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b25-12+,28-13-/t19-/m0/s1
InChIKeyGDAIEELFIZMCCM-SKVDUDQVSA-N
MW618.76 g/mol
LogP4.66
Rot. Bonds12

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

3-[2-[[3-(2-carboxyethyl)-4-methyl-5-[(Z)-[4-methyl-5-oxo-3-[(1S)-1-sulfanylethyl]pyrrol-2-ylidene]methyl]-1H-pyrrol-2-yl]methyl]-5-[(E)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid (PubChem CID 154815641) has the molecular formula C33H38N4O6S and a molecular weight of 618.76 g/mol. Its IUPAC name is 3-[2-[[3-(2-carboxyethyl)-4-methyl-5-[(Z)-[4-methyl-5-oxo-3-[(1S)-1-sulfanylethyl]pyrrol-2-ylidene]methyl]-1H-pyrrol-2-yl]methyl]-5-[(E)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[[3-(2-carboxyethyl)-4-methyl-5-[(Z)-[4-methyl-5-oxo-3-[(1S)-1-sulfanylethyl]pyrrol-2-ylidene]methyl]-1H-pyrrol-2-yl]methyl]-5-[(E)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
PubChem CID154815641
Molecular FormulaC33H38N4O6S
Molecular Weight618.76 g/mol
Exact Mass618.25
IUPAC Name3-[2-[[3-(2-carboxyethyl)-4-methyl-5-[(Z)-[4-methyl-5-oxo-3-[(1S)-1-sulfanylethyl]pyrrol-2-ylidene]methyl]-1H-pyrrol-2-yl]methyl]-5-[(E)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
SMILESC=CC1=C(C)/C(=C\c2[nH]c(Cc3[nH]c(/C=C4\NC(=O)C(C)=C4[C@H](C)S)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)NC1=O
InChIInChI=1S/C33H38N4O6S/c1-7-20-15(2)25(36-33(20)43)12-23-16(3)21(8-10-29(38)39)26(34-23)14-27-22(9-11-30(40)41)17(4)24(35-27)13-28-31(19(6)44)18(5)32(42)37-28/h7,12-13,19,34-35,44H,1,8-11,14H2,2-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b25-12+,28-13-/t19-/m0/s1
InChIKeyGDAIEELFIZMCCM-SKVDUDQVSA-N
XLogP4.66
TPSA164.38 Ų
H-Bond Donors7
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.76
LogP ≤ 54.66
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 3-[2-[[3-(2-carboxyethyl)-4-methyl-5-[(Z)-[4-methyl-5-oxo-3-[(1S)-1-sulfanylethyl]pyrrol-2-ylidene]methyl]-1H-pyrrol-2-yl]methyl]-5-[(E)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-4-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-[(1S)-1-sulfanylethyl]pyrrol-2-ylidene]methyl]-1H-pyrrol-2-yl]methyl]-5-[(E)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-4-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-[(1S)-1-sulfanylethyl]pyrrol-2-ylidene]methyl]-1H-pyrrol-2-yl]methyl]-5-[(E)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid (CID 154815641) is 3-[2-[[3-(2-carboxyethyl)-4-methyl-5-[(Z)-[4-methyl-5-oxo-3-[(1S)-1-sulfanylethyl]pyrrol-2-ylidene]methyl]-1H-pyrrol-2-yl]methyl]-5-[(E)-(4-ethenyl-3-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)-4-methyl-5-[(Z)-[4-methyl-5-oxo-3-[(1S)-1-sulfanylethyl]pyrrol-2-ylidene]methyl]-1H-pyrrol-2-yl]methyl]-5-[(E)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-4-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-[(1S)-1-sulfanylethyl]pyrrol-2-ylidene]methyl]-1H-pyrrol-2-yl]methyl]-5-[(E)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid is C=CC1=C(C)/C(=C\c2[nH]c(Cc3[nH]c(/C=C4\NC(=O)C(C)=C4[C@H](C)S)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-[(1S)-1-sulfanylethyl]pyrrol-2-ylidene]methyl]-1H-pyrrol-2-yl]methyl]-5-[(E)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid?
The InChIKey is GDAIEELFIZMCCM-SKVDUDQVSA-N. The full InChI is InChI=1S/C33H38N4O6S/c1-7-20-15(2)25(36-33(20)43)12-23-16(3)21(8-10-29(38)39)26(34-23)14-27-22(9-11-30(40)41)17(4)24(35-27)13-28-31(19(6)44)18(5)32(42)37-28/h7,12-13,19,34-35,44H,1,8-11,14H2,2-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b25-12+,28-13-/t19-/m0/s1.
What are the key properties of 3-[2-[[3-(2-carboxyethyl)-4-methyl-5-[(Z)-[4-methyl-5-oxo-3-[(1S)-1-sulfanylethyl]pyrrol-2-ylidene]methyl]-1H-pyrrol-2-yl]methyl]-5-[(E)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid?
3-[2-[[3-(2-carboxyethyl)-4-methyl-5-[(Z)-[4-methyl-5-oxo-3-[(1S)-1-sulfanylethyl]pyrrol-2-ylidene]methyl]-1H-pyrrol-2-yl]methyl]-5-[(E)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid has a molecular weight of 618.76 g/mol, XLogP of 4.66, 12 rotatable bonds, 7 hydrogen bond donors, and 5 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-[(1S)-1-sulfanylethyl]pyrrol-2-ylidene]methyl]-1H-pyrrol-2-yl]methyl]-5-[(E)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid is sourced from PubChem (CID 154815641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).