(3E)-3-[(2E,5S)-5-amino-2-[[3-(2-carboxyethyl)-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-[(2R)-thiiran-2-yl]pyrrolidin-2-ylidene]methyl]-1H-pyrrol-2-yl]methylidene]-5-[[(2R,3S)-4-ethenyl-3-hydroxy-3-methyl-5-oxopyrrolidin-2-yl]methyl]-4-methylpyrrolidin-3-ylidene]-3-hydroxypropanoic acid

C33H43N5O8S — CID 166451068

IUPAC(3E)-3-[(2E,5S)-5-amino-2-[[3-(2-carboxyethyl)-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-[(2R)-thiiran-2-yl]pyrrolidin-2-ylidene]methyl]-1H-pyrrol-2-yl]methylidene]-5-[[(2R,3S)-4-ethenyl-3-hydroxy-3-methyl-5-oxopyrrolidin-2-yl]methyl]-4-methylpyrrolidin-3-ylidene]-3-hydroxypropanoic acid
SMILESC=CC1C(=O)N[C@H](C[C@]2(N)NC(=C/c3[nH]c(/C=C4\NC(=O)[C@H](C)[C@H]4[C@@H]4CS4)c(C)c3CCC(=O)O)/C(=C(/O)CC(=O)O)C2C)[C@@]1(C)O
InChIInChI=1S/C33H43N5O8S/c1-6-18-31(45)37-25(32(18,5)46)12-33(34)16(4)29(23(39)11-27(42)43)22(38-33)10-20-17(7-8-26(40)41)14(2)19(35-20)9-21-28(24-13-47-24)15(3)30(44)36-21/h6,9-10,15-16,18,24-25,28,35,38-39,46H,1,7-8,11-13,34H2,2-5H3,(H,36,44)(H,37,45)(H,40,41)(H,42,43)/b21-9-,22-10+,29-23+/t15-,16?,18?,24+,25-,28-,32+,33+/m1/s1
InChIKeyREWYRHQEMAHEJG-UZWFDLMTSA-N
MW669.80 g/mol
LogP2.14
Rot. Bonds11

About (3E)-3-[(2E,5S)-5-amino-2-[[3-(2-carboxyethyl)-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-[(2R)-thiiran-2-yl]pyrrolidin-2-ylidene]methyl]-1H-pyrrol-2-yl]methylidene]-5-[[(2R,3S)-4-ethenyl-3-hydroxy-3-methyl-5-oxopyrrolidin-2-yl]methyl]-4-methylpyrrolidin-3-ylidene]-3-hydroxypropanoic acid

(3E)-3-[(2E,5S)-5-amino-2-[[3-(2-carboxyethyl)-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-[(2R)-thiiran-2-yl]pyrrolidin-2-ylidene]methyl]-1H-pyrrol-2-yl]methylidene]-5-[[(2R,3S)-4-ethenyl-3-hydroxy-3-methyl-5-oxopyrrolidin-2-yl]methyl]-4-methylpyrrolidin-3-ylidene]-3-hydroxypropanoic acid (PubChem CID 166451068) has the molecular formula C33H43N5O8S and a molecular weight of 669.80 g/mol. Its IUPAC name is (3E)-3-[(2E,5S)-5-amino-2-[[3-(2-carboxyethyl)-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-[(2R)-thiiran-2-yl]pyrrolidin-2-ylidene]methyl]-1H-pyrrol-2-yl]methylidene]-5-[[(2R,3S)-4-ethenyl-3-hydroxy-3-methyl-5-oxopyrrolidin-2-yl]methyl]-4-methylpyrrolidin-3-ylidene]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(3E)-3-[(2E,5S)-5-amino-2-[[3-(2-carboxyethyl)-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-[(2R)-thiiran-2-yl]pyrrolidin-2-ylidene]methyl]-1H-pyrrol-2-yl]methylidene]-5-[[(2R,3S)-4-ethenyl-3-hydroxy-3-methyl-5-oxopyrrolidin-2-yl]methyl]-4-methylpyrrolidin-3-ylidene]-3-hydroxypropanoic acid
PubChem CID166451068
Molecular FormulaC33H43N5O8S
Molecular Weight669.80 g/mol
Exact Mass669.28
IUPAC Name(3E)-3-[(2E,5S)-5-amino-2-[[3-(2-carboxyethyl)-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-[(2R)-thiiran-2-yl]pyrrolidin-2-ylidene]methyl]-1H-pyrrol-2-yl]methylidene]-5-[[(2R,3S)-4-ethenyl-3-hydroxy-3-methyl-5-oxopyrrolidin-2-yl]methyl]-4-methylpyrrolidin-3-ylidene]-3-hydroxypropanoic acid
SMILESC=CC1C(=O)N[C@H](C[C@]2(N)NC(=C/c3[nH]c(/C=C4\NC(=O)[C@H](C)[C@H]4[C@@H]4CS4)c(C)c3CCC(=O)O)/C(=C(/O)CC(=O)O)C2C)[C@@]1(C)O
InChIInChI=1S/C33H43N5O8S/c1-6-18-31(45)37-25(32(18,5)46)12-33(34)16(4)29(23(39)11-27(42)43)22(38-33)10-20-17(7-8-26(40)41)14(2)19(35-20)9-21-28(24-13-47-24)15(3)30(44)36-21/h6,9-10,15-16,18,24-25,28,35,38-39,46H,1,7-8,11-13,34H2,2-5H3,(H,36,44)(H,37,45)(H,40,41)(H,42,43)/b21-9-,22-10+,29-23+/t15-,16?,18?,24+,25-,28-,32+,33+/m1/s1
InChIKeyREWYRHQEMAHEJG-UZWFDLMTSA-N
XLogP2.14
TPSA227.10 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.80
LogP ≤ 52.14
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (3E)-3-[(2E,5S)-5-amino-2-[[3-(2-carboxyethyl)-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-[(2R)-thiiran-2-yl]pyrrolidin-2-ylidene]methyl]-1H-pyrrol-2-yl]methylidene]-5-[[(2R,3S)-4-ethenyl-3-hydroxy-3-methyl-5-oxopyrrolidin-2-yl]methyl]-4-methylpyrrolidin-3-ylidene]-3-hydroxypropanoic acid with MolForge

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Related Compounds

3-[2-[(Z)-[4-(3,3-dihydroxyprop-2-enyl)-2-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-3-methyl-1,2-dihydropyrrol-5-ylidene]methyl]-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-[(2R)-thiiran-2-yl]pyrrolidin-2-ylidene]methyl]-1H-pyrrol-3-yl]propanoic acid
CID 155488183
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-[2-[(Z)-[(3E)-3-(2-carboxyethylidene)-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-[(2S)-thiiran-2-yl]pyrrolidin-2-ylidene]methyl]-1H-pyrrol-2-ylidene]methyl]-5-[(S)-[(2S)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]-hydroxymethyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
CID 155488353
3-[(5Z)-5-[[3-[2-(2,4-dioxabicyclo[1.1.0]butan-1-yl)ethyl]-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-[(2S)-thiiran-1-ium-2-yl]pyrrolidin-2-ylidene]methyl]-1H-pyrrol-2-yl]methylidene]-2-[[(2R)-4-ethenyl-5-hydroxy-3-methylidene-1,2-dihydropyrrol-2-yl]methyl]-3-methyl-1,2-dihydropyrrol-4-yl]propanoic acid
CID 166450952
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-[(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]-2-[[(2R)-4-[(1R)-2-hydroxy-1-sulfanylethyl]-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-3-methyl-1,2-dihydropyrrol-4-yl]propanoic acid
CID 164946541
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-[[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-[(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
(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-[(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)-5-[(Z)-[(3R,4R)-3-ethyl-4-methyl-5-oxopyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-2-[[(2R)-4-ethenyl-5-hydroxy-3-methyl-2,3-dihydro-1H-pyrrol-2-yl]methyl]-3-methyl-1,2-dihydropyrrol-4-yl]propanoic acid
CID 164946526

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(2E,5S)-5-amino-2-[[3-(2-carboxyethyl)-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-[(2R)-thiiran-2-yl]pyrrolidin-2-ylidene]methyl]-1H-pyrrol-2-yl]methylidene]-5-[[(2R,3S)-4-ethenyl-3-hydroxy-3-methyl-5-oxopyrrolidin-2-yl]methyl]-4-methylpyrrolidin-3-ylidene]-3-hydroxypropanoic acid?
The IUPAC name of (3E)-3-[(2E,5S)-5-amino-2-[[3-(2-carboxyethyl)-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-[(2R)-thiiran-2-yl]pyrrolidin-2-ylidene]methyl]-1H-pyrrol-2-yl]methylidene]-5-[[(2R,3S)-4-ethenyl-3-hydroxy-3-methyl-5-oxopyrrolidin-2-yl]methyl]-4-methylpyrrolidin-3-ylidene]-3-hydroxypropanoic acid (CID 166451068) is (3E)-3-[(2E,5S)-5-amino-2-[[3-(2-carboxyethyl)-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-[(2R)-thiiran-2-yl]pyrrolidin-2-ylidene]methyl]-1H-pyrrol-2-yl]methylidene]-5-[[(2R,3S)-4-ethenyl-3-hydroxy-3-methyl-5-oxopyrrolidin-2-yl]methyl]-4-methylpyrrolidin-3-ylidene]-3-hydroxypropanoic acid.
What is the SMILES notation for (3E)-3-[(2E,5S)-5-amino-2-[[3-(2-carboxyethyl)-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-[(2R)-thiiran-2-yl]pyrrolidin-2-ylidene]methyl]-1H-pyrrol-2-yl]methylidene]-5-[[(2R,3S)-4-ethenyl-3-hydroxy-3-methyl-5-oxopyrrolidin-2-yl]methyl]-4-methylpyrrolidin-3-ylidene]-3-hydroxypropanoic acid?
The canonical SMILES for (3E)-3-[(2E,5S)-5-amino-2-[[3-(2-carboxyethyl)-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-[(2R)-thiiran-2-yl]pyrrolidin-2-ylidene]methyl]-1H-pyrrol-2-yl]methylidene]-5-[[(2R,3S)-4-ethenyl-3-hydroxy-3-methyl-5-oxopyrrolidin-2-yl]methyl]-4-methylpyrrolidin-3-ylidene]-3-hydroxypropanoic acid is C=CC1C(=O)N[C@H](C[C@]2(N)NC(=C/c3[nH]c(/C=C4\NC(=O)[C@H](C)[C@H]4[C@@H]4CS4)c(C)c3CCC(=O)O)/C(=C(/O)CC(=O)O)C2C)[C@@]1(C)O.
What is the InChIKey of (3E)-3-[(2E,5S)-5-amino-2-[[3-(2-carboxyethyl)-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-[(2R)-thiiran-2-yl]pyrrolidin-2-ylidene]methyl]-1H-pyrrol-2-yl]methylidene]-5-[[(2R,3S)-4-ethenyl-3-hydroxy-3-methyl-5-oxopyrrolidin-2-yl]methyl]-4-methylpyrrolidin-3-ylidene]-3-hydroxypropanoic acid?
The InChIKey is REWYRHQEMAHEJG-UZWFDLMTSA-N. The full InChI is InChI=1S/C33H43N5O8S/c1-6-18-31(45)37-25(32(18,5)46)12-33(34)16(4)29(23(39)11-27(42)43)22(38-33)10-20-17(7-8-26(40)41)14(2)19(35-20)9-21-28(24-13-47-24)15(3)30(44)36-21/h6,9-10,15-16,18,24-25,28,35,38-39,46H,1,7-8,11-13,34H2,2-5H3,(H,36,44)(H,37,45)(H,40,41)(H,42,43)/b21-9-,22-10+,29-23+/t15-,16?,18?,24+,25-,28-,32+,33+/m1/s1.
What are the key properties of (3E)-3-[(2E,5S)-5-amino-2-[[3-(2-carboxyethyl)-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-[(2R)-thiiran-2-yl]pyrrolidin-2-ylidene]methyl]-1H-pyrrol-2-yl]methylidene]-5-[[(2R,3S)-4-ethenyl-3-hydroxy-3-methyl-5-oxopyrrolidin-2-yl]methyl]-4-methylpyrrolidin-3-ylidene]-3-hydroxypropanoic acid?
(3E)-3-[(2E,5S)-5-amino-2-[[3-(2-carboxyethyl)-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-[(2R)-thiiran-2-yl]pyrrolidin-2-ylidene]methyl]-1H-pyrrol-2-yl]methylidene]-5-[[(2R,3S)-4-ethenyl-3-hydroxy-3-methyl-5-oxopyrrolidin-2-yl]methyl]-4-methylpyrrolidin-3-ylidene]-3-hydroxypropanoic acid has a molecular weight of 669.80 g/mol, XLogP of 2.14, 11 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(2E,5S)-5-amino-2-[[3-(2-carboxyethyl)-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-[(2R)-thiiran-2-yl]pyrrolidin-2-ylidene]methyl]-1H-pyrrol-2-yl]methylidene]-5-[[(2R,3S)-4-ethenyl-3-hydroxy-3-methyl-5-oxopyrrolidin-2-yl]methyl]-4-methylpyrrolidin-3-ylidene]-3-hydroxypropanoic acid is sourced from PubChem (CID 166451068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).