3-[2-[[3-(2-carboxyethyl)-5-[[(2R)-4-ethyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-(hydroxymethyl)-1H-pyrrol-2-yl]methyl]-5-[(Z)-[(3R,4R)-3-ethyl-4-methyl-5-oxopyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid

C33H44N4O7 — CID 155803916

About 3-[2-[[3-(2-carboxyethyl)-5-[[(2R)-4-ethyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-(hydroxymethyl)-1H-pyrrol-2-yl]methyl]-5-[(Z)-[(3R,4R)-3-ethyl-4-methyl-5-oxopyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid

3-[2-[[3-(2-carboxyethyl)-5-[[(2R)-4-ethyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-(hydroxymethyl)-1H-pyrrol-2-yl]methyl]-5-[(Z)-[(3R,4R)-3-ethyl-4-methyl-5-oxopyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid (PubChem CID 155803916) has the molecular formula C33H44N4O7 and a molecular weight of 608.74 g/mol. Its IUPAC name is 3-[2-[[3-(2-carboxyethyl)-5-[[(2R)-4-ethyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-(hydroxymethyl)-1H-pyrrol-2-yl]methyl]-5-[(Z)-[(3R,4R)-3-ethyl-4-methyl-5-oxopyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[[3-(2-carboxyethyl)-5-[[(2R)-4-ethyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-(hydroxymethyl)-1H-pyrrol-2-yl]methyl]-5-[(Z)-[(3R,4R)-3-ethyl-4-methyl-5-oxopyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
• PubChem CID: 155803916
• Molecular Formula: C33H44N4O7
• Molecular Weight: 608.74 g/mol
• Exact Mass: 608.32
• IUPAC Name: 3-[2-[[3-(2-carboxyethyl)-5-[[(2R)-4-ethyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-(hydroxymethyl)-1H-pyrrol-2-yl]methyl]-5-[(Z)-[(3R,4R)-3-ethyl-4-methyl-5-oxopyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
• SMILES: CCC1=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(CCC(=O)O)c2CO)NC1=O
• InChI: InChI=1S/C33H44N4O7/c1-6-19-18(5)32(43)37-26(19)12-24-17(4)21(8-10-30(39)40)27(34-24)14-28-22(9-11-31(41)42)23(15-38)29(35-28)13-25-16(3)20(7-2)33(44)36-25/h12,18-19,25,34-35,38H,6-11,13-15H2,1-5H3,(H,36,44)(H,37,43)(H,39,40)(H,41,42)/b26-12-/t18-,19-,25-/m1/s1
• InChIKey: MKOSRBWFDMCZTN-LNMAVADKSA-N
• XLogP: 3.67
• TPSA: 184.61 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.74
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[3-(2-carboxyethyl)-5-[[(2R)-4-ethyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-(hydroxymethyl)-1H-pyrrol-2-yl]methyl]-5-[(Z)-[(3R,4R)-3-ethyl-4-methyl-5-oxopyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid?

The IUPAC name of 3-[2-[[3-(2-carboxyethyl)-5-[[(2R)-4-ethyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-(hydroxymethyl)-1H-pyrrol-2-yl]methyl]-5-[(Z)-[(3R,4R)-3-ethyl-4-methyl-5-oxopyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid (CID 155803916) is 3-[2-[[3-(2-carboxyethyl)-5-[[(2R)-4-ethyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-(hydroxymethyl)-1H-pyrrol-2-yl]methyl]-5-[(Z)-[(3R,4R)-3-ethyl-4-methyl-5-oxopyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid.

What is the SMILES notation for 3-[2-[[3-(2-carboxyethyl)-5-[[(2R)-4-ethyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-(hydroxymethyl)-1H-pyrrol-2-yl]methyl]-5-[(Z)-[(3R,4R)-3-ethyl-4-methyl-5-oxopyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid?

The canonical SMILES for 3-[2-[[3-(2-carboxyethyl)-5-[[(2R)-4-ethyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-(hydroxymethyl)-1H-pyrrol-2-yl]methyl]-5-[(Z)-[(3R,4R)-3-ethyl-4-methyl-5-oxopyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid is CCC1=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(CCC(=O)O)c2CO)NC1=O.

What is the InChIKey of 3-[2-[[3-(2-carboxyethyl)-5-[[(2R)-4-ethyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-(hydroxymethyl)-1H-pyrrol-2-yl]methyl]-5-[(Z)-[(3R,4R)-3-ethyl-4-methyl-5-oxopyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid?

The InChIKey is MKOSRBWFDMCZTN-LNMAVADKSA-N. The full InChI is InChI=1S/C33H44N4O7/c1-6-19-18(5)32(43)37-26(19)12-24-17(4)21(8-10-30(39)40)27(34-24)14-28-22(9-11-31(41)42)23(15-38)29(35-28)13-25-16(3)20(7-2)33(44)36-25/h12,18-19,25,34-35,38H,6-11,13-15H2,1-5H3,(H,36,44)(H,37,43)(H,39,40)(H,41,42)/b26-12-/t18-,19-,25-/m1/s1.

What are the key properties of 3-[2-[[3-(2-carboxyethyl)-5-[[(2R)-4-ethyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-(hydroxymethyl)-1H-pyrrol-2-yl]methyl]-5-[(Z)-[(3R,4R)-3-ethyl-4-methyl-5-oxopyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid?

3-[2-[[3-(2-carboxyethyl)-5-[[(2R)-4-ethyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-(hydroxymethyl)-1H-pyrrol-2-yl]methyl]-5-[(Z)-[(3R,4R)-3-ethyl-4-methyl-5-oxopyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid has a molecular weight of 608.74 g/mol, XLogP of 3.67, 14 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)-5-[[(2R)-4-ethyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-(hydroxymethyl)-1H-pyrrol-2-yl]methyl]-5-[(Z)-[(3R,4R)-3-ethyl-4-methyl-5-oxopyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid is sourced from PubChem (CID 155803916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).