3-[(5S)-2-[(E)-[(5E)-3-[(E)-2-carboxyethenyl]-5-[[(2S)-4-ethenyl-5-hydroxy-3-methyl-2,3-dihydro-1H-pyrrol-2-yl]methylidene]-4-methylpyrrol-2-ylidene]methyl]-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-(1-sulfanylethyl)pyrrolidin-2-ylidene]methyl]-1,6-diazabicyclo[3.1.0]hex-2-en-3-yl]propanoic acid

C33H41N5O6S — CID 155488467

IUPAC3-[(5S)-2-[(E)-[(5E)-3-[(E)-2-carboxyethenyl]-5-[[(2S)-4-ethenyl-5-hydroxy-3-methyl-2,3-dihydro-1H-pyrrol-2-yl]methylidene]-4-methylpyrrol-2-ylidene]methyl]-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-(1-sulfanylethyl)pyrrolidin-2-ylidene]methyl]-1,6-diazabicyclo[3.1.0]hex-2-en-3-yl]propanoic acid
SMILESC=CC1=C(O)N[C@H](/C=c2/[nH]/c(=C/C3=C(CCC(=O)O)C(C)[C@]4(/C=C5\NC(=O)[C@H](C)[C@H]5C(C)S)NN34)c(/C=C/C(=O)O)c2C)C1C
InChIInChI=1S/C33H41N5O6S/c1-7-20-15(2)24(35-32(20)44)12-23-16(3)21(8-10-28(39)40)25(34-23)13-27-22(9-11-29(41)42)18(5)33(37-38(27)33)14-26-30(19(6)45)17(4)31(43)36-26/h7-8,10,12-15,17-19,24,30,34-35,37,44-45H,1,9,11H2,2-6H3,(H,36,43)(H,39,40)(H,41,42)/b10-8+,23-12+,25-13+,26-14-/t15?,17-,18?,19?,24-,30+,33-,38?/m1/s1
InChIKeyYWWGGCZQYBCQPD-LTJBQFILSA-N
MW635.79 g/mol
LogP2.41
Rot. Bonds10

About 3-[(5S)-2-[(E)-[(5E)-3-[(E)-2-carboxyethenyl]-5-[[(2S)-4-ethenyl-5-hydroxy-3-methyl-2,3-dihydro-1H-pyrrol-2-yl]methylidene]-4-methylpyrrol-2-ylidene]methyl]-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-(1-sulfanylethyl)pyrrolidin-2-ylidene]methyl]-1,6-diazabicyclo[3.1.0]hex-2-en-3-yl]propanoic acid

3-[(5S)-2-[(E)-[(5E)-3-[(E)-2-carboxyethenyl]-5-[[(2S)-4-ethenyl-5-hydroxy-3-methyl-2,3-dihydro-1H-pyrrol-2-yl]methylidene]-4-methylpyrrol-2-ylidene]methyl]-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-(1-sulfanylethyl)pyrrolidin-2-ylidene]methyl]-1,6-diazabicyclo[3.1.0]hex-2-en-3-yl]propanoic acid (PubChem CID 155488467) has the molecular formula C33H41N5O6S and a molecular weight of 635.79 g/mol. Its IUPAC name is 3-[(5S)-2-[(E)-[(5E)-3-[(E)-2-carboxyethenyl]-5-[[(2S)-4-ethenyl-5-hydroxy-3-methyl-2,3-dihydro-1H-pyrrol-2-yl]methylidene]-4-methylpyrrol-2-ylidene]methyl]-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-(1-sulfanylethyl)pyrrolidin-2-ylidene]methyl]-1,6-diazabicyclo[3.1.0]hex-2-en-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(5S)-2-[(E)-[(5E)-3-[(E)-2-carboxyethenyl]-5-[[(2S)-4-ethenyl-5-hydroxy-3-methyl-2,3-dihydro-1H-pyrrol-2-yl]methylidene]-4-methylpyrrol-2-ylidene]methyl]-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-(1-sulfanylethyl)pyrrolidin-2-ylidene]methyl]-1,6-diazabicyclo[3.1.0]hex-2-en-3-yl]propanoic acid
PubChem CID155488467
Molecular FormulaC33H41N5O6S
Molecular Weight635.79 g/mol
Exact Mass635.28
IUPAC Name3-[(5S)-2-[(E)-[(5E)-3-[(E)-2-carboxyethenyl]-5-[[(2S)-4-ethenyl-5-hydroxy-3-methyl-2,3-dihydro-1H-pyrrol-2-yl]methylidene]-4-methylpyrrol-2-ylidene]methyl]-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-(1-sulfanylethyl)pyrrolidin-2-ylidene]methyl]-1,6-diazabicyclo[3.1.0]hex-2-en-3-yl]propanoic acid
SMILESC=CC1=C(O)N[C@H](/C=c2/[nH]/c(=C/C3=C(CCC(=O)O)C(C)[C@]4(/C=C5\NC(=O)[C@H](C)[C@H]5C(C)S)NN34)c(/C=C/C(=O)O)c2C)C1C
InChIInChI=1S/C33H41N5O6S/c1-7-20-15(2)24(35-32(20)44)12-23-16(3)21(8-10-28(39)40)25(34-23)13-27-22(9-11-29(41)42)18(5)33(37-38(27)33)14-26-30(19(6)45)17(4)31(43)36-26/h7-8,10,12-15,17-19,24,30,34-35,37,44-45H,1,9,11H2,2-6H3,(H,36,43)(H,39,40)(H,41,42)/b10-8+,23-12+,25-13+,26-14-/t15?,17-,18?,19?,24-,30+,33-,38?/m1/s1
InChIKeyYWWGGCZQYBCQPD-LTJBQFILSA-N
XLogP2.41
TPSA176.70 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.79
LogP ≤ 52.41
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(5S)-2-[(E)-[(5E)-3-[(E)-2-carboxyethenyl]-5-[[(2S)-4-ethenyl-5-hydroxy-3-methyl-2,3-dihydro-1H-pyrrol-2-yl]methylidene]-4-methylpyrrol-2-ylidene]methyl]-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-(1-sulfanylethyl)pyrrolidin-2-ylidene]methyl]-1,6-diazabicyclo[3.1.0]hex-2-en-3-yl]propanoic acid?
The IUPAC name of 3-[(5S)-2-[(E)-[(5E)-3-[(E)-2-carboxyethenyl]-5-[[(2S)-4-ethenyl-5-hydroxy-3-methyl-2,3-dihydro-1H-pyrrol-2-yl]methylidene]-4-methylpyrrol-2-ylidene]methyl]-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-(1-sulfanylethyl)pyrrolidin-2-ylidene]methyl]-1,6-diazabicyclo[3.1.0]hex-2-en-3-yl]propanoic acid (CID 155488467) is 3-[(5S)-2-[(E)-[(5E)-3-[(E)-2-carboxyethenyl]-5-[[(2S)-4-ethenyl-5-hydroxy-3-methyl-2,3-dihydro-1H-pyrrol-2-yl]methylidene]-4-methylpyrrol-2-ylidene]methyl]-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-(1-sulfanylethyl)pyrrolidin-2-ylidene]methyl]-1,6-diazabicyclo[3.1.0]hex-2-en-3-yl]propanoic acid.
What is the SMILES notation for 3-[(5S)-2-[(E)-[(5E)-3-[(E)-2-carboxyethenyl]-5-[[(2S)-4-ethenyl-5-hydroxy-3-methyl-2,3-dihydro-1H-pyrrol-2-yl]methylidene]-4-methylpyrrol-2-ylidene]methyl]-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-(1-sulfanylethyl)pyrrolidin-2-ylidene]methyl]-1,6-diazabicyclo[3.1.0]hex-2-en-3-yl]propanoic acid?
The canonical SMILES for 3-[(5S)-2-[(E)-[(5E)-3-[(E)-2-carboxyethenyl]-5-[[(2S)-4-ethenyl-5-hydroxy-3-methyl-2,3-dihydro-1H-pyrrol-2-yl]methylidene]-4-methylpyrrol-2-ylidene]methyl]-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-(1-sulfanylethyl)pyrrolidin-2-ylidene]methyl]-1,6-diazabicyclo[3.1.0]hex-2-en-3-yl]propanoic acid is C=CC1=C(O)N[C@H](/C=c2/[nH]/c(=C/C3=C(CCC(=O)O)C(C)[C@]4(/C=C5\NC(=O)[C@H](C)[C@H]5C(C)S)NN34)c(/C=C/C(=O)O)c2C)C1C.
What is the InChIKey of 3-[(5S)-2-[(E)-[(5E)-3-[(E)-2-carboxyethenyl]-5-[[(2S)-4-ethenyl-5-hydroxy-3-methyl-2,3-dihydro-1H-pyrrol-2-yl]methylidene]-4-methylpyrrol-2-ylidene]methyl]-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-(1-sulfanylethyl)pyrrolidin-2-ylidene]methyl]-1,6-diazabicyclo[3.1.0]hex-2-en-3-yl]propanoic acid?
The InChIKey is YWWGGCZQYBCQPD-LTJBQFILSA-N. The full InChI is InChI=1S/C33H41N5O6S/c1-7-20-15(2)24(35-32(20)44)12-23-16(3)21(8-10-28(39)40)25(34-23)13-27-22(9-11-29(41)42)18(5)33(37-38(27)33)14-26-30(19(6)45)17(4)31(43)36-26/h7-8,10,12-15,17-19,24,30,34-35,37,44-45H,1,9,11H2,2-6H3,(H,36,43)(H,39,40)(H,41,42)/b10-8+,23-12+,25-13+,26-14-/t15?,17-,18?,19?,24-,30+,33-,38?/m1/s1.
What are the key properties of 3-[(5S)-2-[(E)-[(5E)-3-[(E)-2-carboxyethenyl]-5-[[(2S)-4-ethenyl-5-hydroxy-3-methyl-2,3-dihydro-1H-pyrrol-2-yl]methylidene]-4-methylpyrrol-2-ylidene]methyl]-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-(1-sulfanylethyl)pyrrolidin-2-ylidene]methyl]-1,6-diazabicyclo[3.1.0]hex-2-en-3-yl]propanoic acid?
3-[(5S)-2-[(E)-[(5E)-3-[(E)-2-carboxyethenyl]-5-[[(2S)-4-ethenyl-5-hydroxy-3-methyl-2,3-dihydro-1H-pyrrol-2-yl]methylidene]-4-methylpyrrol-2-ylidene]methyl]-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-(1-sulfanylethyl)pyrrolidin-2-ylidene]methyl]-1,6-diazabicyclo[3.1.0]hex-2-en-3-yl]propanoic acid has a molecular weight of 635.79 g/mol, XLogP of 2.41, 10 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5S)-2-[(E)-[(5E)-3-[(E)-2-carboxyethenyl]-5-[[(2S)-4-ethenyl-5-hydroxy-3-methyl-2,3-dihydro-1H-pyrrol-2-yl]methylidene]-4-methylpyrrol-2-ylidene]methyl]-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-(1-sulfanylethyl)pyrrolidin-2-ylidene]methyl]-1,6-diazabicyclo[3.1.0]hex-2-en-3-yl]propanoic acid is sourced from PubChem (CID 155488467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).