3-[(2Z,5E)-2-[[(2E,5R)-4-(2-carboxyethyl)-3-methyl-2-[[(3R,4R)-4-methyl-5-oxo-3-[(1S)-1-sulfanylethyl]pyrrolidin-2-yl]methylidene]-1,6-diazabicyclo[3.1.0]hex-3-en-5-yl]methylidene]-5-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methylidene]-4-methylpyrrol-3-yl]propanoic acid

C33H41N5O6S — CID 155488186

IUPAC3-[(2Z,5E)-2-[[(2E,5R)-4-(2-carboxyethyl)-3-methyl-2-[[(3R,4R)-4-methyl-5-oxo-3-[(1S)-1-sulfanylethyl]pyrrolidin-2-yl]methylidene]-1,6-diazabicyclo[3.1.0]hex-3-en-5-yl]methylidene]-5-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methylidene]-4-methylpyrrol-3-yl]propanoic acid
SMILESC=CC1=C(C)[C@@H](/C=c2/[nH]/c(=C\[C@@]34NN3/C(=C/C3NC(=O)[C@H](C)[C@H]3[C@H](C)S)C(C)=C4CCC(=O)O)c(CCC(=O)O)c2C)NC1=O
InChIInChI=1S/C33H41N5O6S/c1-7-20-15(2)24(35-32(20)44)12-23-16(3)21(8-10-28(39)40)26(34-23)14-33-22(9-11-29(41)42)17(4)27(38(33)37-33)13-25-30(19(6)45)18(5)31(43)36-25/h7,12-14,18-19,24-25,30,34,37,45H,1,8-11H2,2-6H3,(H,35,44)(H,36,43)(H,39,40)(H,41,42)/b23-12+,26-14-,27-13+/t18-,19+,24-,25?,30+,33-,38?/m1/s1
InChIKeyMGBSZEAQSBKWBN-JDLLGFHKSA-N
MW635.79 g/mol
LogP1.57
Rot. Bonds11

About 3-[(2Z,5E)-2-[[(2E,5R)-4-(2-carboxyethyl)-3-methyl-2-[[(3R,4R)-4-methyl-5-oxo-3-[(1S)-1-sulfanylethyl]pyrrolidin-2-yl]methylidene]-1,6-diazabicyclo[3.1.0]hex-3-en-5-yl]methylidene]-5-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methylidene]-4-methylpyrrol-3-yl]propanoic acid

3-[(2Z,5E)-2-[[(2E,5R)-4-(2-carboxyethyl)-3-methyl-2-[[(3R,4R)-4-methyl-5-oxo-3-[(1S)-1-sulfanylethyl]pyrrolidin-2-yl]methylidene]-1,6-diazabicyclo[3.1.0]hex-3-en-5-yl]methylidene]-5-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methylidene]-4-methylpyrrol-3-yl]propanoic acid (PubChem CID 155488186) has the molecular formula C33H41N5O6S and a molecular weight of 635.79 g/mol. Its IUPAC name is 3-[(2Z,5E)-2-[[(2E,5R)-4-(2-carboxyethyl)-3-methyl-2-[[(3R,4R)-4-methyl-5-oxo-3-[(1S)-1-sulfanylethyl]pyrrolidin-2-yl]methylidene]-1,6-diazabicyclo[3.1.0]hex-3-en-5-yl]methylidene]-5-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methylidene]-4-methylpyrrol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(2Z,5E)-2-[[(2E,5R)-4-(2-carboxyethyl)-3-methyl-2-[[(3R,4R)-4-methyl-5-oxo-3-[(1S)-1-sulfanylethyl]pyrrolidin-2-yl]methylidene]-1,6-diazabicyclo[3.1.0]hex-3-en-5-yl]methylidene]-5-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methylidene]-4-methylpyrrol-3-yl]propanoic acid
PubChem CID155488186
Molecular FormulaC33H41N5O6S
Molecular Weight635.79 g/mol
Exact Mass635.28
IUPAC Name3-[(2Z,5E)-2-[[(2E,5R)-4-(2-carboxyethyl)-3-methyl-2-[[(3R,4R)-4-methyl-5-oxo-3-[(1S)-1-sulfanylethyl]pyrrolidin-2-yl]methylidene]-1,6-diazabicyclo[3.1.0]hex-3-en-5-yl]methylidene]-5-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methylidene]-4-methylpyrrol-3-yl]propanoic acid
SMILESC=CC1=C(C)[C@@H](/C=c2/[nH]/c(=C\[C@@]34NN3/C(=C/C3NC(=O)[C@H](C)[C@H]3[C@H](C)S)C(C)=C4CCC(=O)O)c(CCC(=O)O)c2C)NC1=O
InChIInChI=1S/C33H41N5O6S/c1-7-20-15(2)24(35-32(20)44)12-23-16(3)21(8-10-28(39)40)26(34-23)14-33-22(9-11-29(41)42)17(4)27(38(33)37-33)13-25-30(19(6)45)18(5)31(43)36-25/h7,12-14,18-19,24-25,30,34,37,45H,1,8-11H2,2-6H3,(H,35,44)(H,36,43)(H,39,40)(H,41,42)/b23-12+,26-14-,27-13+/t18-,19+,24-,25?,30+,33-,38?/m1/s1
InChIKeyMGBSZEAQSBKWBN-JDLLGFHKSA-N
XLogP1.57
TPSA173.54 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.79
LogP ≤ 51.57
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[(2Z,5E)-2-[[(2E,5R)-4-(2-carboxyethyl)-3-methyl-2-[[(3R,4R)-4-methyl-5-oxo-3-[(1S)-1-sulfanylethyl]pyrrolidin-2-yl]methylidene]-1,6-diazabicyclo[3.1.0]hex-3-en-5-yl]methylidene]-5-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methylidene]-4-methylpyrrol-3-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(2Z,5E)-2-[[(2E,5R)-4-(2-carboxyethyl)-3-methyl-2-[[(3R,4R)-4-methyl-5-oxo-3-[(1S)-1-sulfanylethyl]pyrrolidin-2-yl]methylidene]-1,6-diazabicyclo[3.1.0]hex-3-en-5-yl]methylidene]-5-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methylidene]-4-methylpyrrol-3-yl]propanoic acid?
The IUPAC name of 3-[(2Z,5E)-2-[[(2E,5R)-4-(2-carboxyethyl)-3-methyl-2-[[(3R,4R)-4-methyl-5-oxo-3-[(1S)-1-sulfanylethyl]pyrrolidin-2-yl]methylidene]-1,6-diazabicyclo[3.1.0]hex-3-en-5-yl]methylidene]-5-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methylidene]-4-methylpyrrol-3-yl]propanoic acid (CID 155488186) is 3-[(2Z,5E)-2-[[(2E,5R)-4-(2-carboxyethyl)-3-methyl-2-[[(3R,4R)-4-methyl-5-oxo-3-[(1S)-1-sulfanylethyl]pyrrolidin-2-yl]methylidene]-1,6-diazabicyclo[3.1.0]hex-3-en-5-yl]methylidene]-5-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methylidene]-4-methylpyrrol-3-yl]propanoic acid.
What is the SMILES notation for 3-[(2Z,5E)-2-[[(2E,5R)-4-(2-carboxyethyl)-3-methyl-2-[[(3R,4R)-4-methyl-5-oxo-3-[(1S)-1-sulfanylethyl]pyrrolidin-2-yl]methylidene]-1,6-diazabicyclo[3.1.0]hex-3-en-5-yl]methylidene]-5-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methylidene]-4-methylpyrrol-3-yl]propanoic acid?
The canonical SMILES for 3-[(2Z,5E)-2-[[(2E,5R)-4-(2-carboxyethyl)-3-methyl-2-[[(3R,4R)-4-methyl-5-oxo-3-[(1S)-1-sulfanylethyl]pyrrolidin-2-yl]methylidene]-1,6-diazabicyclo[3.1.0]hex-3-en-5-yl]methylidene]-5-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methylidene]-4-methylpyrrol-3-yl]propanoic acid is C=CC1=C(C)[C@@H](/C=c2/[nH]/c(=C\[C@@]34NN3/C(=C/C3NC(=O)[C@H](C)[C@H]3[C@H](C)S)C(C)=C4CCC(=O)O)c(CCC(=O)O)c2C)NC1=O.
What is the InChIKey of 3-[(2Z,5E)-2-[[(2E,5R)-4-(2-carboxyethyl)-3-methyl-2-[[(3R,4R)-4-methyl-5-oxo-3-[(1S)-1-sulfanylethyl]pyrrolidin-2-yl]methylidene]-1,6-diazabicyclo[3.1.0]hex-3-en-5-yl]methylidene]-5-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methylidene]-4-methylpyrrol-3-yl]propanoic acid?
The InChIKey is MGBSZEAQSBKWBN-JDLLGFHKSA-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)26(34-23)14-33-22(9-11-29(41)42)17(4)27(38(33)37-33)13-25-30(19(6)45)18(5)31(43)36-25/h7,12-14,18-19,24-25,30,34,37,45H,1,8-11H2,2-6H3,(H,35,44)(H,36,43)(H,39,40)(H,41,42)/b23-12+,26-14-,27-13+/t18-,19+,24-,25?,30+,33-,38?/m1/s1.
What are the key properties of 3-[(2Z,5E)-2-[[(2E,5R)-4-(2-carboxyethyl)-3-methyl-2-[[(3R,4R)-4-methyl-5-oxo-3-[(1S)-1-sulfanylethyl]pyrrolidin-2-yl]methylidene]-1,6-diazabicyclo[3.1.0]hex-3-en-5-yl]methylidene]-5-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methylidene]-4-methylpyrrol-3-yl]propanoic acid?
3-[(2Z,5E)-2-[[(2E,5R)-4-(2-carboxyethyl)-3-methyl-2-[[(3R,4R)-4-methyl-5-oxo-3-[(1S)-1-sulfanylethyl]pyrrolidin-2-yl]methylidene]-1,6-diazabicyclo[3.1.0]hex-3-en-5-yl]methylidene]-5-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methylidene]-4-methylpyrrol-3-yl]propanoic acid has a molecular weight of 635.79 g/mol, XLogP of 1.57, 11 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2Z,5E)-2-[[(2E,5R)-4-(2-carboxyethyl)-3-methyl-2-[[(3R,4R)-4-methyl-5-oxo-3-[(1S)-1-sulfanylethyl]pyrrolidin-2-yl]methylidene]-1,6-diazabicyclo[3.1.0]hex-3-en-5-yl]methylidene]-5-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methylidene]-4-methylpyrrol-3-yl]propanoic acid is sourced from PubChem (CID 155488186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).