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

C33H38N4O7S — CID 155488353

IUPAC3-[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
SMILESC=CC1=C(C)[C@@H]([C@H](O)c2[nH]c(/C=c3\[nH]c(/C=C4\NC(=O)[C@H](C)[C@H]4[C@H]4CS4)c(C)\c3=C/CC(=O)O)c(CCC(=O)O)c2C)NC1=O
InChIInChI=1S/C33H38N4O7S/c1-6-18-15(3)30(37-33(18)44)31(42)29-16(4)20(8-10-27(40)41)23(35-29)12-22-19(7-9-26(38)39)14(2)21(34-22)11-24-28(25-13-45-25)17(5)32(43)36-24/h6-7,11-12,17,25,28,30-31,34-35,42H,1,8-10,13H2,2-5H3,(H,36,43)(H,37,44)(H,38,39)(H,40,41)/b19-7+,22-12-,24-11-/t17-,25-,28-,30+,31-/m1/s1
InChIKeyQJJKIMGMMQWLOD-ANOROHBDSA-N
MW634.76 g/mol
LogP1.93
Rot. Bonds11

About 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

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 (PubChem CID 155488353) has the molecular formula C33H38N4O7S and a molecular weight of 634.76 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID155488353
Molecular FormulaC33H38N4O7S
Molecular Weight634.76 g/mol
Exact Mass634.25
IUPAC Name3-[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
SMILESC=CC1=C(C)[C@@H]([C@H](O)c2[nH]c(/C=c3\[nH]c(/C=C4\NC(=O)[C@H](C)[C@H]4[C@H]4CS4)c(C)\c3=C/CC(=O)O)c(CCC(=O)O)c2C)NC1=O
InChIInChI=1S/C33H38N4O7S/c1-6-18-15(3)30(37-33(18)44)31(42)29-16(4)20(8-10-27(40)41)23(35-29)12-22-19(7-9-26(38)39)14(2)21(34-22)11-24-28(25-13-45-25)17(5)32(43)36-24/h6-7,11-12,17,25,28,30-31,34-35,42H,1,8-10,13H2,2-5H3,(H,36,43)(H,37,44)(H,38,39)(H,40,41)/b19-7+,22-12-,24-11-/t17-,25-,28-,30+,31-/m1/s1
InChIKeyQJJKIMGMMQWLOD-ANOROHBDSA-N
XLogP1.93
TPSA184.61 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.76
LogP ≤ 51.93
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC1=C(C)[C@@H]([C@H](O)c2[nH]c(/C=c3\[nH]c(/C=C4\NC(=O)[C@H](C)[C@H]4[C@H]4CS4)c(C)\c3=C/CC(=O)O)c(CCC(=O)O)c2C)NC1=O.
What is the InChIKey of 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?
The InChIKey is QJJKIMGMMQWLOD-ANOROHBDSA-N. The full InChI is InChI=1S/C33H38N4O7S/c1-6-18-15(3)30(37-33(18)44)31(42)29-16(4)20(8-10-27(40)41)23(35-29)12-22-19(7-9-26(38)39)14(2)21(34-22)11-24-28(25-13-45-25)17(5)32(43)36-24/h6-7,11-12,17,25,28,30-31,34-35,42H,1,8-10,13H2,2-5H3,(H,36,43)(H,37,44)(H,38,39)(H,40,41)/b19-7+,22-12-,24-11-/t17-,25-,28-,30+,31-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 634.76 g/mol, XLogP of 1.93, 11 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155488353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).