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

C33H42N4O6S — CID 5496669

IUPAC3-[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
SMILESC=CC1=C(C)[C@@H](Cc2[nH]c(Cc3[nH]c(/C=C4/NC(=O)[C@H](C)[C@H]4[C@@H](C)S)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)NC1=O
InChIInChI=1S/C33H42N4O6S/c1-7-20-15(2)25(36-33(20)43)12-23-16(3)21(8-10-29(38)39)26(34-23)14-27-22(9-11-30(40)41)17(4)24(35-27)13-28-31(19(6)44)18(5)32(42)37-28/h7,13,18-19,25,31,34-35,44H,1,8-12,14H2,2-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b28-13+/t18-,19-,25-,31+/m1/s1
InChIKeyKZHGVSJOKHIYKS-RBYPNSPDSA-N
MW622.79 g/mol
LogP4.17
Rot. Bonds13

About 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

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 (PubChem CID 5496669) has the molecular formula C33H42N4O6S and a molecular weight of 622.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID5496669
Molecular FormulaC33H42N4O6S
Molecular Weight622.79 g/mol
Exact Mass622.28
IUPAC Name3-[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
SMILESC=CC1=C(C)[C@@H](Cc2[nH]c(Cc3[nH]c(/C=C4/NC(=O)[C@H](C)[C@H]4[C@@H](C)S)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)NC1=O
InChIInChI=1S/C33H42N4O6S/c1-7-20-15(2)25(36-33(20)43)12-23-16(3)21(8-10-29(38)39)26(34-23)14-27-22(9-11-30(40)41)17(4)24(35-27)13-28-31(19(6)44)18(5)32(42)37-28/h7,13,18-19,25,31,34-35,44H,1,8-12,14H2,2-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b28-13+/t18-,19-,25-,31+/m1/s1
InChIKeyKZHGVSJOKHIYKS-RBYPNSPDSA-N
XLogP4.17
TPSA164.38 Ų
H-Bond Donors7
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.79
LogP ≤ 54.17
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC1=C(C)[C@@H](Cc2[nH]c(Cc3[nH]c(/C=C4/NC(=O)[C@H](C)[C@H]4[C@@H](C)S)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)NC1=O.
What is the InChIKey of 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?
The InChIKey is KZHGVSJOKHIYKS-RBYPNSPDSA-N. The full InChI is InChI=1S/C33H42N4O6S/c1-7-20-15(2)25(36-33(20)43)12-23-16(3)21(8-10-29(38)39)26(34-23)14-27-22(9-11-30(40)41)17(4)24(35-27)13-28-31(19(6)44)18(5)32(42)37-28/h7,13,18-19,25,31,34-35,44H,1,8-12,14H2,2-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b28-13+/t18-,19-,25-,31+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 622.79 g/mol, XLogP of 4.17, 13 rotatable bonds, 7 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 5496669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).