3-[(2Z,5E)-2-[[3-(2-carboxyethyl)-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-[(1R)-1-sulfanylethyl]pyrrolidin-2-ylidene]methyl]-1H-pyrrol-2-yl]methylidene]-5-[[(2R,3E)-4-ethenyl-3-(hydroxymethylidene)-5-oxopyrrolidin-2-yl]methylidene]-4-methylpyrrol-3-yl]propanoic acid

C33H40N4O7S — CID 155488162

IUPAC3-[(2Z,5E)-2-[[3-(2-carboxyethyl)-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-[(1R)-1-sulfanylethyl]pyrrolidin-2-ylidene]methyl]-1H-pyrrol-2-yl]methylidene]-5-[[(2R,3E)-4-ethenyl-3-(hydroxymethylidene)-5-oxopyrrolidin-2-yl]methylidene]-4-methylpyrrol-3-yl]propanoic acid
SMILESC=CC1C(=O)N[C@H](/C=c2/[nH]/c(=C\c3[nH]c(/C=C4\NC(=O)[C@H](C)[C@H]4[C@@H](C)S)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)/C1=C/O
InChIInChI=1S/C33H40N4O7S/c1-6-19-22(14-38)27(36-33(19)44)11-23-15(2)20(7-9-29(39)40)25(34-23)13-26-21(8-10-30(41)42)16(3)24(35-26)12-28-31(18(5)45)17(4)32(43)37-28/h6,11-14,17-19,27,31,34-35,38,45H,1,7-10H2,2-5H3,(H,36,44)(H,37,43)(H,39,40)(H,41,42)/b22-14+,23-11+,25-13-,28-12-/t17-,18-,19?,27-,31+/m1/s1
InChIKeyHHIMFBMSGXJPOG-MPHKPQGOSA-N
MW636.77 g/mol
LogP2.39
Rot. Bonds11

About 3-[(2Z,5E)-2-[[3-(2-carboxyethyl)-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-[(1R)-1-sulfanylethyl]pyrrolidin-2-ylidene]methyl]-1H-pyrrol-2-yl]methylidene]-5-[[(2R,3E)-4-ethenyl-3-(hydroxymethylidene)-5-oxopyrrolidin-2-yl]methylidene]-4-methylpyrrol-3-yl]propanoic acid

3-[(2Z,5E)-2-[[3-(2-carboxyethyl)-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-[(1R)-1-sulfanylethyl]pyrrolidin-2-ylidene]methyl]-1H-pyrrol-2-yl]methylidene]-5-[[(2R,3E)-4-ethenyl-3-(hydroxymethylidene)-5-oxopyrrolidin-2-yl]methylidene]-4-methylpyrrol-3-yl]propanoic acid (PubChem CID 155488162) has the molecular formula C33H40N4O7S and a molecular weight of 636.77 g/mol. Its IUPAC name is 3-[(2Z,5E)-2-[[3-(2-carboxyethyl)-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-[(1R)-1-sulfanylethyl]pyrrolidin-2-ylidene]methyl]-1H-pyrrol-2-yl]methylidene]-5-[[(2R,3E)-4-ethenyl-3-(hydroxymethylidene)-5-oxopyrrolidin-2-yl]methylidene]-4-methylpyrrol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(2Z,5E)-2-[[3-(2-carboxyethyl)-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-[(1R)-1-sulfanylethyl]pyrrolidin-2-ylidene]methyl]-1H-pyrrol-2-yl]methylidene]-5-[[(2R,3E)-4-ethenyl-3-(hydroxymethylidene)-5-oxopyrrolidin-2-yl]methylidene]-4-methylpyrrol-3-yl]propanoic acid
PubChem CID155488162
Molecular FormulaC33H40N4O7S
Molecular Weight636.77 g/mol
Exact Mass636.26
IUPAC Name3-[(2Z,5E)-2-[[3-(2-carboxyethyl)-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-[(1R)-1-sulfanylethyl]pyrrolidin-2-ylidene]methyl]-1H-pyrrol-2-yl]methylidene]-5-[[(2R,3E)-4-ethenyl-3-(hydroxymethylidene)-5-oxopyrrolidin-2-yl]methylidene]-4-methylpyrrol-3-yl]propanoic acid
SMILESC=CC1C(=O)N[C@H](/C=c2/[nH]/c(=C\c3[nH]c(/C=C4\NC(=O)[C@H](C)[C@H]4[C@@H](C)S)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)/C1=C/O
InChIInChI=1S/C33H40N4O7S/c1-6-19-22(14-38)27(36-33(19)44)11-23-15(2)20(7-9-29(39)40)25(34-23)13-26-21(8-10-30(41)42)16(3)24(35-26)12-28-31(18(5)45)17(4)32(43)37-28/h6,11-14,17-19,27,31,34-35,38,45H,1,7-10H2,2-5H3,(H,36,44)(H,37,43)(H,39,40)(H,41,42)/b22-14+,23-11+,25-13-,28-12-/t17-,18-,19?,27-,31+/m1/s1
InChIKeyHHIMFBMSGXJPOG-MPHKPQGOSA-N
XLogP2.39
TPSA184.61 Ų
H-Bond Donors8
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.77
LogP ≤ 52.39
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-[(5Z)-5-[[3-(2-carboxyethyl)-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-[(1S)-1-sulfanylethyl]pyrrolidin-2-ylidene]methyl]-1H-pyrrol-2-yl]methylidene]-2-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-3-methyl-1,2-dihydropyrrol-4-yl]propanoic acid
CID 166606292
3-[(2E,5E)-2-[[3-(2-carboxyethyl)-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-[(2R)-thiiran-1-ium-2-yl]pyrrolidin-2-ylidene]methyl]-1H-pyrrol-2-yl]methylidene]-5-[[(3R,5E,6R)-4-ethenyl-5-(hydroxymethylidene)-1-oxa-2,7-diazaspiro[2.4]heptan-6-yl]methylidene]-4-methylpyrrol-3-yl]propanoic acid
CID 155488215
3-[(5E)-5-[[3-(2-carboxyethyl)-5-[(Z)-[(3R,4R)-3-[(1S)-2-hydroxy-1-sulfanylethyl]-4-methyl-5-oxopyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-2-[[(2R)-4-ethenyl-3-methylidene-5-oxopyrrolidin-2-yl]methyl]-3-methyl-1,2-dihydropyrrol-4-yl]propanoic acid
CID 164946554
3-[2-[(Z)-[(3Z)-3-(2-carboxyethylidene)-5-[[(2R)-4-[(E)-2-hydroxyethenyl]-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-2-ylidene]methyl]-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-[(1R)-1-sulfanylethyl]pyrrolidin-2-ylidene]methyl]-1H-pyrrol-3-yl]propanoic acid
CID 166593746
3-[(5Z)-5-[[3-(2-carboxyethyl)-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-[(1R)-1-sulfanylethyl]pyrrolidin-2-ylidene]methyl]-1H-pyrrol-2-yl]methylidene]-2-[[(3R,6R)-4-ethenyl-5-methyl-1-oxa-2,7-diazaspiro[2.4]hept-4-en-6-yl]methyl]-3-methyl-1,2-dihydropyrrol-4-yl]propanoic acid
CID 166593740
(3E)-3-[(2Z)-2-[[3-(2-carboxyethyl)-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-(2-sulfanylethyl)pyrrolidin-2-ylidene]methyl]-1H-pyrrol-2-yl]methylidene]-5-[[(2R,3E)-4-ethenyl-3-(hydroxymethylidene)-5-oxopyrrolidin-2-yl]methyl]-4-methyl-1H-pyrrol-3-ylidene]-3-hydroxypropanoic acid
CID 155488375
3-[2-[[3-(2-carboxyethyl)-4-methyl-5-[(E)-[(3R,4R)-4-methyl-5-oxo-3-[(1R)-1-sulfanylethyl]pyrrolidin-2-ylidene]methyl]-1H-pyrrol-2-yl]methyl]-5-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
CID 5496669
3-[(2Z,5E)-2-[[3-(2-carboxyethyl)-4-methyl-5-[(Z)-[(3E)-4-methyl-5-oxo-3-(2-sulfanylethylidene)pyrrolidin-2-ylidene]methyl]-1H-pyrrol-2-yl]methylidene]-4-methyl-5-[[(2R)-3-methyl-5-oxo-4-[(1R)-1-sulfanylethyl]-1,2-dihydropyrrol-2-yl]methylidene]pyrrol-3-yl]propanoic acid
CID 162540439
3-[(2Z,5E)-2-[[3-[(Z)-2-carboxyethenyl]-5-[(Z)-[(3R,4R)-5-hydroxy-4-methyl-3-[(1S)-1-sulfanylethyl]pyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-4-methyl-5-[[(2R)-3-methyl-5-oxo-4-[(2S)-thiiran-2-yl]-1,2-dihydropyrrol-2-yl]methylidene]pyrrol-3-yl]propanoic acid
CID 164946552
3-[2-[[(3Z)-3-(2-carboxyethylidene)-5-[[(2R)-4-ethenyl-5-hydroxy-3-methyl-2,3-dihydro-1H-pyrrol-2-yl]methyl]-4-methyl-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-[(1R)-1-sulfanylethyl]pyrrolidin-2-ylidene]methyl]-1H-pyrrol-3-yl]propanoic acid
CID 166450945
3-[(5Z)-5-[[3-(2-carboxyethyl)-5-[(E)-[(3R,4R)-3-ethyl-4-methyl-5-oxopyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-2-[[(2R,3Z)-4-[(E)-2-hydroxyethenyl]-5-oxo-3-(sulfanylmethylidene)pyrrolidin-2-yl]methyl]-3-methyl-1,2-dihydropyrrol-4-yl]propanoic acid
CID 155803867
3-[(2Z,5Z)-2-[[3-(2-carboxyethyl)-5-[(Z)-[(4R)-3-ethyl-4-methyl-5-oxopyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(4-ethyl-3-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoic acid
CID 177407906

Frequently Asked Questions

What is the IUPAC name of 3-[(2Z,5E)-2-[[3-(2-carboxyethyl)-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-[(1R)-1-sulfanylethyl]pyrrolidin-2-ylidene]methyl]-1H-pyrrol-2-yl]methylidene]-5-[[(2R,3E)-4-ethenyl-3-(hydroxymethylidene)-5-oxopyrrolidin-2-yl]methylidene]-4-methylpyrrol-3-yl]propanoic acid?
The IUPAC name of 3-[(2Z,5E)-2-[[3-(2-carboxyethyl)-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-[(1R)-1-sulfanylethyl]pyrrolidin-2-ylidene]methyl]-1H-pyrrol-2-yl]methylidene]-5-[[(2R,3E)-4-ethenyl-3-(hydroxymethylidene)-5-oxopyrrolidin-2-yl]methylidene]-4-methylpyrrol-3-yl]propanoic acid (CID 155488162) is 3-[(2Z,5E)-2-[[3-(2-carboxyethyl)-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-[(1R)-1-sulfanylethyl]pyrrolidin-2-ylidene]methyl]-1H-pyrrol-2-yl]methylidene]-5-[[(2R,3E)-4-ethenyl-3-(hydroxymethylidene)-5-oxopyrrolidin-2-yl]methylidene]-4-methylpyrrol-3-yl]propanoic acid.
What is the SMILES notation for 3-[(2Z,5E)-2-[[3-(2-carboxyethyl)-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-[(1R)-1-sulfanylethyl]pyrrolidin-2-ylidene]methyl]-1H-pyrrol-2-yl]methylidene]-5-[[(2R,3E)-4-ethenyl-3-(hydroxymethylidene)-5-oxopyrrolidin-2-yl]methylidene]-4-methylpyrrol-3-yl]propanoic acid?
The canonical SMILES for 3-[(2Z,5E)-2-[[3-(2-carboxyethyl)-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-[(1R)-1-sulfanylethyl]pyrrolidin-2-ylidene]methyl]-1H-pyrrol-2-yl]methylidene]-5-[[(2R,3E)-4-ethenyl-3-(hydroxymethylidene)-5-oxopyrrolidin-2-yl]methylidene]-4-methylpyrrol-3-yl]propanoic acid is C=CC1C(=O)N[C@H](/C=c2/[nH]/c(=C\c3[nH]c(/C=C4\NC(=O)[C@H](C)[C@H]4[C@@H](C)S)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)/C1=C/O.
What is the InChIKey of 3-[(2Z,5E)-2-[[3-(2-carboxyethyl)-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-[(1R)-1-sulfanylethyl]pyrrolidin-2-ylidene]methyl]-1H-pyrrol-2-yl]methylidene]-5-[[(2R,3E)-4-ethenyl-3-(hydroxymethylidene)-5-oxopyrrolidin-2-yl]methylidene]-4-methylpyrrol-3-yl]propanoic acid?
The InChIKey is HHIMFBMSGXJPOG-MPHKPQGOSA-N. The full InChI is InChI=1S/C33H40N4O7S/c1-6-19-22(14-38)27(36-33(19)44)11-23-15(2)20(7-9-29(39)40)25(34-23)13-26-21(8-10-30(41)42)16(3)24(35-26)12-28-31(18(5)45)17(4)32(43)37-28/h6,11-14,17-19,27,31,34-35,38,45H,1,7-10H2,2-5H3,(H,36,44)(H,37,43)(H,39,40)(H,41,42)/b22-14+,23-11+,25-13-,28-12-/t17-,18-,19?,27-,31+/m1/s1.
What are the key properties of 3-[(2Z,5E)-2-[[3-(2-carboxyethyl)-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-[(1R)-1-sulfanylethyl]pyrrolidin-2-ylidene]methyl]-1H-pyrrol-2-yl]methylidene]-5-[[(2R,3E)-4-ethenyl-3-(hydroxymethylidene)-5-oxopyrrolidin-2-yl]methylidene]-4-methylpyrrol-3-yl]propanoic acid?
3-[(2Z,5E)-2-[[3-(2-carboxyethyl)-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-[(1R)-1-sulfanylethyl]pyrrolidin-2-ylidene]methyl]-1H-pyrrol-2-yl]methylidene]-5-[[(2R,3E)-4-ethenyl-3-(hydroxymethylidene)-5-oxopyrrolidin-2-yl]methylidene]-4-methylpyrrol-3-yl]propanoic acid has a molecular weight of 636.77 g/mol, XLogP of 2.39, 11 rotatable bonds, 8 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2Z,5E)-2-[[3-(2-carboxyethyl)-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-[(1R)-1-sulfanylethyl]pyrrolidin-2-ylidene]methyl]-1H-pyrrol-2-yl]methylidene]-5-[[(2R,3E)-4-ethenyl-3-(hydroxymethylidene)-5-oxopyrrolidin-2-yl]methylidene]-4-methylpyrrol-3-yl]propanoic acid is sourced from PubChem (CID 155488162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).