(2S)-3-[2-[[3-(2-carboxyethyl)-5-[(E)-[(3R,4R)-3-ethyl-4-methyl-5-oxopyrrolidin-2-ylidene]methyl]-4-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]-2-hydroxypropanoic acid

C33H42N4O7 — CID 155803866

About (2S)-3-[2-[[3-(2-carboxyethyl)-5-[(E)-[(3R,4R)-3-ethyl-4-methyl-5-oxopyrrolidin-2-ylidene]methyl]-4-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]-2-hydroxypropanoic acid

(2S)-3-[2-[[3-(2-carboxyethyl)-5-[(E)-[(3R,4R)-3-ethyl-4-methyl-5-oxopyrrolidin-2-ylidene]methyl]-4-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]-2-hydroxypropanoic acid (PubChem CID 155803866) has the molecular formula C33H42N4O7 and a molecular weight of 606.72 g/mol. Its IUPAC name is (2S)-3-[2-[[3-(2-carboxyethyl)-5-[(E)-[(3R,4R)-3-ethyl-4-methyl-5-oxopyrrolidin-2-ylidene]methyl]-4-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]-2-hydroxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[2-[[3-(2-carboxyethyl)-5-[(E)-[(3R,4R)-3-ethyl-4-methyl-5-oxopyrrolidin-2-ylidene]methyl]-4-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]-2-hydroxypropanoic acid
• PubChem CID: 155803866
• Molecular Formula: C33H42N4O7
• Molecular Weight: 606.72 g/mol
• Exact Mass: 606.31
• IUPAC Name: (2S)-3-[2-[[3-(2-carboxyethyl)-5-[(E)-[(3R,4R)-3-ethyl-4-methyl-5-oxopyrrolidin-2-ylidene]methyl]-4-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]-2-hydroxypropanoic acid
• SMILES: C=CC1=C(C)[C@@H](Cc2[nH]c(Cc3[nH]c(/C=C4/NC(=O)[C@H](C)[C@H]4CC)c(C)c3CCC(=O)O)c(C[C@H](O)C(=O)O)c2C)NC1=O
• InChI: InChI=1S/C33H42N4O7/c1-7-19-18(6)31(41)37-26(19)13-24-16(4)21(9-10-30(39)40)27(34-24)14-28-22(11-29(38)33(43)44)17(5)23(35-28)12-25-15(3)20(8-2)32(42)36-25/h8,13,18-19,25,29,34-35,38H,2,7,9-12,14H2,1,3-6H3,(H,36,42)(H,37,41)(H,39,40)(H,43,44)/b26-13+/t18-,19-,25-,29+/m1/s1
• InChIKey: QBXFAILEJHCILK-WDYKPVDVSA-N
• XLogP: 3.23
• TPSA: 184.61 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.72
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[2-[[3-(2-carboxyethyl)-5-[(E)-[(3R,4R)-3-ethyl-4-methyl-5-oxopyrrolidin-2-ylidene]methyl]-4-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]-2-hydroxypropanoic acid?

The IUPAC name of (2S)-3-[2-[[3-(2-carboxyethyl)-5-[(E)-[(3R,4R)-3-ethyl-4-methyl-5-oxopyrrolidin-2-ylidene]methyl]-4-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]-2-hydroxypropanoic acid (CID 155803866) is (2S)-3-[2-[[3-(2-carboxyethyl)-5-[(E)-[(3R,4R)-3-ethyl-4-methyl-5-oxopyrrolidin-2-ylidene]methyl]-4-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]-2-hydroxypropanoic acid.

What is the SMILES notation for (2S)-3-[2-[[3-(2-carboxyethyl)-5-[(E)-[(3R,4R)-3-ethyl-4-methyl-5-oxopyrrolidin-2-ylidene]methyl]-4-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]-2-hydroxypropanoic acid?

The canonical SMILES for (2S)-3-[2-[[3-(2-carboxyethyl)-5-[(E)-[(3R,4R)-3-ethyl-4-methyl-5-oxopyrrolidin-2-ylidene]methyl]-4-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]-2-hydroxypropanoic acid is C=CC1=C(C)[C@@H](Cc2[nH]c(Cc3[nH]c(/C=C4/NC(=O)[C@H](C)[C@H]4CC)c(C)c3CCC(=O)O)c(C[C@H](O)C(=O)O)c2C)NC1=O.

What is the InChIKey of (2S)-3-[2-[[3-(2-carboxyethyl)-5-[(E)-[(3R,4R)-3-ethyl-4-methyl-5-oxopyrrolidin-2-ylidene]methyl]-4-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]-2-hydroxypropanoic acid?

The InChIKey is QBXFAILEJHCILK-WDYKPVDVSA-N. The full InChI is InChI=1S/C33H42N4O7/c1-7-19-18(6)31(41)37-26(19)13-24-16(4)21(9-10-30(39)40)27(34-24)14-28-22(11-29(38)33(43)44)17(5)23(35-28)12-25-15(3)20(8-2)32(42)36-25/h8,13,18-19,25,29,34-35,38H,2,7,9-12,14H2,1,3-6H3,(H,36,42)(H,37,41)(H,39,40)(H,43,44)/b26-13+/t18-,19-,25-,29+/m1/s1.

What are the key properties of (2S)-3-[2-[[3-(2-carboxyethyl)-5-[(E)-[(3R,4R)-3-ethyl-4-methyl-5-oxopyrrolidin-2-ylidene]methyl]-4-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]-2-hydroxypropanoic acid?

(2S)-3-[2-[[3-(2-carboxyethyl)-5-[(E)-[(3R,4R)-3-ethyl-4-methyl-5-oxopyrrolidin-2-ylidene]methyl]-4-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]-2-hydroxypropanoic acid has a molecular weight of 606.72 g/mol, XLogP of 3.23, 13 rotatable bonds, 7 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[2-[[3-(2-carboxyethyl)-5-[(E)-[(3R,4R)-3-ethyl-4-methyl-5-oxopyrrolidin-2-ylidene]methyl]-4-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]-2-hydroxypropanoic acid is sourced from PubChem (CID 155803866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).