3-[2-[(Z)-[(5S)-3-(2-carboxyethyl)-5-hydroxy-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-[(1S)-1-sulfanylethyl]pyrrolidin-2-ylidene]methyl]-1H-pyrrol-2-ylidene]methyl]-4-methyl-5-[[(2R)-3-methyl-5-oxo-4-[(E)-2-sulfanylethenyl]-1,2-dihydropyrrol-2-yl]methyl]-1H-pyrrol-3-yl]propanoic acid

C33H42N4O7S2 — CID 155488486

IUPAC3-[2-[(Z)-[(5S)-3-(2-carboxyethyl)-5-hydroxy-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-[(1S)-1-sulfanylethyl]pyrrolidin-2-ylidene]methyl]-1H-pyrrol-2-ylidene]methyl]-4-methyl-5-[[(2R)-3-methyl-5-oxo-4-[(E)-2-sulfanylethenyl]-1,2-dihydropyrrol-2-yl]methyl]-1H-pyrrol-3-yl]propanoic acid
SMILESCC1=C(/C=C/S)C(=O)N[C@@H]1Cc1[nH]c(/C=C2\N[C@](O)(/C=C3\NC(=O)[C@H](C)[C@H]3[C@H](C)S)C(C)=C2CCC(=O)O)c(CCC(=O)O)c1C
InChIInChI=1S/C33H42N4O7S2/c1-15-20(6-8-28(38)39)25(34-23(15)12-24-16(2)21(10-11-45)32(43)35-24)13-26-22(7-9-29(40)41)18(4)33(44,37-26)14-27-30(19(5)46)17(3)31(42)36-27/h10-11,13-14,17,19,24,30,34,37,44-46H,6-9,12H2,1-5H3,(H,35,43)(H,36,42)(H,38,39)(H,40,41)/b11-10+,26-13-,27-14-/t17-,19+,24-,30+,33+/m1/s1
InChIKeyLCVDIDJCKXXFER-YDMSMIQESA-N
MW670.85 g/mol
LogP3.54
Rot. Bonds12

About 3-[2-[(Z)-[(5S)-3-(2-carboxyethyl)-5-hydroxy-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-[(1S)-1-sulfanylethyl]pyrrolidin-2-ylidene]methyl]-1H-pyrrol-2-ylidene]methyl]-4-methyl-5-[[(2R)-3-methyl-5-oxo-4-[(E)-2-sulfanylethenyl]-1,2-dihydropyrrol-2-yl]methyl]-1H-pyrrol-3-yl]propanoic acid

3-[2-[(Z)-[(5S)-3-(2-carboxyethyl)-5-hydroxy-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-[(1S)-1-sulfanylethyl]pyrrolidin-2-ylidene]methyl]-1H-pyrrol-2-ylidene]methyl]-4-methyl-5-[[(2R)-3-methyl-5-oxo-4-[(E)-2-sulfanylethenyl]-1,2-dihydropyrrol-2-yl]methyl]-1H-pyrrol-3-yl]propanoic acid (PubChem CID 155488486) has the molecular formula C33H42N4O7S2 and a molecular weight of 670.85 g/mol. Its IUPAC name is 3-[2-[(Z)-[(5S)-3-(2-carboxyethyl)-5-hydroxy-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-[(1S)-1-sulfanylethyl]pyrrolidin-2-ylidene]methyl]-1H-pyrrol-2-ylidene]methyl]-4-methyl-5-[[(2R)-3-methyl-5-oxo-4-[(E)-2-sulfanylethenyl]-1,2-dihydropyrrol-2-yl]methyl]-1H-pyrrol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[(Z)-[(5S)-3-(2-carboxyethyl)-5-hydroxy-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-[(1S)-1-sulfanylethyl]pyrrolidin-2-ylidene]methyl]-1H-pyrrol-2-ylidene]methyl]-4-methyl-5-[[(2R)-3-methyl-5-oxo-4-[(E)-2-sulfanylethenyl]-1,2-dihydropyrrol-2-yl]methyl]-1H-pyrrol-3-yl]propanoic acid
PubChem CID155488486
Molecular FormulaC33H42N4O7S2
Molecular Weight670.85 g/mol
Exact Mass670.25
IUPAC Name3-[2-[(Z)-[(5S)-3-(2-carboxyethyl)-5-hydroxy-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-[(1S)-1-sulfanylethyl]pyrrolidin-2-ylidene]methyl]-1H-pyrrol-2-ylidene]methyl]-4-methyl-5-[[(2R)-3-methyl-5-oxo-4-[(E)-2-sulfanylethenyl]-1,2-dihydropyrrol-2-yl]methyl]-1H-pyrrol-3-yl]propanoic acid
SMILESCC1=C(/C=C/S)C(=O)N[C@@H]1Cc1[nH]c(/C=C2\N[C@](O)(/C=C3\NC(=O)[C@H](C)[C@H]3[C@H](C)S)C(C)=C2CCC(=O)O)c(CCC(=O)O)c1C
InChIInChI=1S/C33H42N4O7S2/c1-15-20(6-8-28(38)39)25(34-23(15)12-24-16(2)21(10-11-45)32(43)35-24)13-26-22(7-9-29(40)41)18(4)33(44,37-26)14-27-30(19(5)46)17(3)31(42)36-27/h10-11,13-14,17,19,24,30,34,37,44-46H,6-9,12H2,1-5H3,(H,35,43)(H,36,42)(H,38,39)(H,40,41)/b11-10+,26-13-,27-14-/t17-,19+,24-,30+,33+/m1/s1
InChIKeyLCVDIDJCKXXFER-YDMSMIQESA-N
XLogP3.54
TPSA180.85 Ų
H-Bond Donors9
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.85
LogP ≤ 53.54
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[2-[(Z)-[(5S)-3-(2-carboxyethyl)-5-hydroxy-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-[(1S)-1-sulfanylethyl]pyrrolidin-2-ylidene]methyl]-1H-pyrrol-2-ylidene]methyl]-4-methyl-5-[[(2R)-3-methyl-5-oxo-4-[(E)-2-sulfanylethenyl]-1,2-dihydropyrrol-2-yl]methyl]-1H-pyrrol-3-yl]propanoic acid with MolForge

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Related Compounds

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-[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-[(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-[(5Z)-5-[[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]-3-methyl-2-[[(2R)-3-methyl-5-oxo-4-[(E)-2-sulfanylethenyl]-1,2-dihydropyrrol-2-yl]methyl]-1,2-dihydropyrrol-4-yl]propanoic acid
CID 166451024
3-[5-[[(2R)-4-[(E)-2-aminoethenyl]-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-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]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
CID 155488095
3-[2-[[3-(2-carboxyethyl)-4-methyl-5-[[(3R,4R)-4-methyl-5-oxo-3-[(1R)-1-sulfanylethyl]-3,4-dihydropyrrol-2-yl]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 131632982
3-[2-[(Z)-[(3E)-3-(2-carboxyethylidene)-4-methyl-5-[(Z)-[(3S,4R)-4-methyl-5-oxo-3-[(E)-2-sulfanylethenyl]pyrrolidin-2-ylidene]methyl]-1H-pyrrol-2-ylidene]methyl]-5-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
CID 155488166
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
(2S)-3-[2-[[3-(2-carboxyethyl)-5-[(E)-[(3R,4R)-3-ethyl-4-methyl-5-oxopyrrolidin-2-ylidene]methyl]-4-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]-2-hydroxypropanoic acid
CID 155803866
3-[(5Z)-5-[[3-(2-carboxyethyl)-5-[[(2R)-4-ethyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-3-methyl-2-[[(2S,3E)-4-methyl-5-oxo-3-(1-sulfanylethylidene)pyrrolidin-2-yl]methyl]-1,2-dihydropyrrol-4-yl]propanoic acid
CID 155803823
3-[2-[[5-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-3-[2-(3-hydroxydioxiran-3-yl)ethyl]-4-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-[(2S)-thiiran-1-ium-2-yl]pyrrolidin-2-ylidene]methyl]-1H-pyrrol-3-yl]propanoic acid
CID 164946634
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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(Z)-[(5S)-3-(2-carboxyethyl)-5-hydroxy-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-[(1S)-1-sulfanylethyl]pyrrolidin-2-ylidene]methyl]-1H-pyrrol-2-ylidene]methyl]-4-methyl-5-[[(2R)-3-methyl-5-oxo-4-[(E)-2-sulfanylethenyl]-1,2-dihydropyrrol-2-yl]methyl]-1H-pyrrol-3-yl]propanoic acid?
The IUPAC name of 3-[2-[(Z)-[(5S)-3-(2-carboxyethyl)-5-hydroxy-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-[(1S)-1-sulfanylethyl]pyrrolidin-2-ylidene]methyl]-1H-pyrrol-2-ylidene]methyl]-4-methyl-5-[[(2R)-3-methyl-5-oxo-4-[(E)-2-sulfanylethenyl]-1,2-dihydropyrrol-2-yl]methyl]-1H-pyrrol-3-yl]propanoic acid (CID 155488486) is 3-[2-[(Z)-[(5S)-3-(2-carboxyethyl)-5-hydroxy-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-[(1S)-1-sulfanylethyl]pyrrolidin-2-ylidene]methyl]-1H-pyrrol-2-ylidene]methyl]-4-methyl-5-[[(2R)-3-methyl-5-oxo-4-[(E)-2-sulfanylethenyl]-1,2-dihydropyrrol-2-yl]methyl]-1H-pyrrol-3-yl]propanoic acid.
What is the SMILES notation for 3-[2-[(Z)-[(5S)-3-(2-carboxyethyl)-5-hydroxy-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-[(1S)-1-sulfanylethyl]pyrrolidin-2-ylidene]methyl]-1H-pyrrol-2-ylidene]methyl]-4-methyl-5-[[(2R)-3-methyl-5-oxo-4-[(E)-2-sulfanylethenyl]-1,2-dihydropyrrol-2-yl]methyl]-1H-pyrrol-3-yl]propanoic acid?
The canonical SMILES for 3-[2-[(Z)-[(5S)-3-(2-carboxyethyl)-5-hydroxy-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-[(1S)-1-sulfanylethyl]pyrrolidin-2-ylidene]methyl]-1H-pyrrol-2-ylidene]methyl]-4-methyl-5-[[(2R)-3-methyl-5-oxo-4-[(E)-2-sulfanylethenyl]-1,2-dihydropyrrol-2-yl]methyl]-1H-pyrrol-3-yl]propanoic acid is CC1=C(/C=C/S)C(=O)N[C@@H]1Cc1[nH]c(/C=C2\N[C@](O)(/C=C3\NC(=O)[C@H](C)[C@H]3[C@H](C)S)C(C)=C2CCC(=O)O)c(CCC(=O)O)c1C.
What is the InChIKey of 3-[2-[(Z)-[(5S)-3-(2-carboxyethyl)-5-hydroxy-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-[(1S)-1-sulfanylethyl]pyrrolidin-2-ylidene]methyl]-1H-pyrrol-2-ylidene]methyl]-4-methyl-5-[[(2R)-3-methyl-5-oxo-4-[(E)-2-sulfanylethenyl]-1,2-dihydropyrrol-2-yl]methyl]-1H-pyrrol-3-yl]propanoic acid?
The InChIKey is LCVDIDJCKXXFER-YDMSMIQESA-N. The full InChI is InChI=1S/C33H42N4O7S2/c1-15-20(6-8-28(38)39)25(34-23(15)12-24-16(2)21(10-11-45)32(43)35-24)13-26-22(7-9-29(40)41)18(4)33(44,37-26)14-27-30(19(5)46)17(3)31(42)36-27/h10-11,13-14,17,19,24,30,34,37,44-46H,6-9,12H2,1-5H3,(H,35,43)(H,36,42)(H,38,39)(H,40,41)/b11-10+,26-13-,27-14-/t17-,19+,24-,30+,33+/m1/s1.
What are the key properties of 3-[2-[(Z)-[(5S)-3-(2-carboxyethyl)-5-hydroxy-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-[(1S)-1-sulfanylethyl]pyrrolidin-2-ylidene]methyl]-1H-pyrrol-2-ylidene]methyl]-4-methyl-5-[[(2R)-3-methyl-5-oxo-4-[(E)-2-sulfanylethenyl]-1,2-dihydropyrrol-2-yl]methyl]-1H-pyrrol-3-yl]propanoic acid?
3-[2-[(Z)-[(5S)-3-(2-carboxyethyl)-5-hydroxy-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-[(1S)-1-sulfanylethyl]pyrrolidin-2-ylidene]methyl]-1H-pyrrol-2-ylidene]methyl]-4-methyl-5-[[(2R)-3-methyl-5-oxo-4-[(E)-2-sulfanylethenyl]-1,2-dihydropyrrol-2-yl]methyl]-1H-pyrrol-3-yl]propanoic acid has a molecular weight of 670.85 g/mol, XLogP of 3.54, 12 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(Z)-[(5S)-3-(2-carboxyethyl)-5-hydroxy-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-[(1S)-1-sulfanylethyl]pyrrolidin-2-ylidene]methyl]-1H-pyrrol-2-ylidene]methyl]-4-methyl-5-[[(2R)-3-methyl-5-oxo-4-[(E)-2-sulfanylethenyl]-1,2-dihydropyrrol-2-yl]methyl]-1H-pyrrol-3-yl]propanoic acid is sourced from PubChem (CID 155488486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).