(2S,3S,4S,5Z)-4-(2-carboxylatoethyl)-5-[2-[[5-[(3-ethenyl-4-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-3-ethyl-4-methyl-1H-pyrrol-2-yl]methyl]-3-methyl-4-oxo-1H-cyclopenta[b]pyrrol-6-ylidene]-3-methylpyrrolidin-1-ium-2-carboxylate

C33H39N4O6- — CID 50986256

About (2S,3S,4S,5Z)-4-(2-carboxylatoethyl)-5-[2-[[5-[(3-ethenyl-4-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-3-ethyl-4-methyl-1H-pyrrol-2-yl]methyl]-3-methyl-4-oxo-1H-cyclopenta[b]pyrrol-6-ylidene]-3-methylpyrrolidin-1-ium-2-carboxylate

(2S,3S,4S,5Z)-4-(2-carboxylatoethyl)-5-[2-[[5-[(3-ethenyl-4-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-3-ethyl-4-methyl-1H-pyrrol-2-yl]methyl]-3-methyl-4-oxo-1H-cyclopenta[b]pyrrol-6-ylidene]-3-methylpyrrolidin-1-ium-2-carboxylate (PubChem CID 50986256) has the molecular formula C33H39N4O6- and a molecular weight of 587.70 g/mol. Its IUPAC name is (2S,3S,4S,5Z)-4-(2-carboxylatoethyl)-5-[2-[[5-[(3-ethenyl-4-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-3-ethyl-4-methyl-1H-pyrrol-2-yl]methyl]-3-methyl-4-oxo-1H-cyclopenta[b]pyrrol-6-ylidene]-3-methylpyrrolidin-1-ium-2-carboxylate.

Molecular Properties

• Compound Name: (2S,3S,4S,5Z)-4-(2-carboxylatoethyl)-5-[2-[[5-[(3-ethenyl-4-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-3-ethyl-4-methyl-1H-pyrrol-2-yl]methyl]-3-methyl-4-oxo-1H-cyclopenta[b]pyrrol-6-ylidene]-3-methylpyrrolidin-1-ium-2-carboxylate
• PubChem CID: 50986256
• Molecular Formula: C33H39N4O6-
• Molecular Weight: 587.70 g/mol
• Exact Mass: 587.29
• IUPAC Name: (2S,3S,4S,5Z)-4-(2-carboxylatoethyl)-5-[2-[[5-[(3-ethenyl-4-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-3-ethyl-4-methyl-1H-pyrrol-2-yl]methyl]-3-methyl-4-oxo-1H-cyclopenta[b]pyrrol-6-ylidene]-3-methylpyrrolidin-1-ium-2-carboxylate
• SMILES: C=CC1=C(C)C(=O)NC1Cc1[nH]c(Cc2[nH]c3c(c2C)C(=O)C/C3=C2/[NH2+][C@H](C(=O)[O-])[C@@H](C)[C@@H]2CCC(=O)[O-])c(CC)c1C
• InChI: InChI=1S/C33H40N4O6/c1-7-18-14(3)22(12-25-19(8-2)16(5)32(41)36-25)34-24(18)13-23-17(6)28-26(38)11-21(31(28)35-23)30-20(9-10-27(39)40)15(4)29(37-30)33(42)43/h8,15,20,25,29,34-35,37H,2,7,9-13H2,1,3-6H3,(H,36,41)(H,39,40)(H,42,43)/p-1/b30-21-/t15-,20-,25?,29-/m0/s1
• InChIKey: QUHVVVWAQMRCSJ-IXXPHHLHSA-M
• XLogP: 0.43
• TPSA: 174.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.70
LogP ≤ 5	0.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5Z)-4-(2-carboxylatoethyl)-5-[2-[[5-[(3-ethenyl-4-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-3-ethyl-4-methyl-1H-pyrrol-2-yl]methyl]-3-methyl-4-oxo-1H-cyclopenta[b]pyrrol-6-ylidene]-3-methylpyrrolidin-1-ium-2-carboxylate?

The IUPAC name of (2S,3S,4S,5Z)-4-(2-carboxylatoethyl)-5-[2-[[5-[(3-ethenyl-4-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-3-ethyl-4-methyl-1H-pyrrol-2-yl]methyl]-3-methyl-4-oxo-1H-cyclopenta[b]pyrrol-6-ylidene]-3-methylpyrrolidin-1-ium-2-carboxylate (CID 50986256) is (2S,3S,4S,5Z)-4-(2-carboxylatoethyl)-5-[2-[[5-[(3-ethenyl-4-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-3-ethyl-4-methyl-1H-pyrrol-2-yl]methyl]-3-methyl-4-oxo-1H-cyclopenta[b]pyrrol-6-ylidene]-3-methylpyrrolidin-1-ium-2-carboxylate.

What is the SMILES notation for (2S,3S,4S,5Z)-4-(2-carboxylatoethyl)-5-[2-[[5-[(3-ethenyl-4-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-3-ethyl-4-methyl-1H-pyrrol-2-yl]methyl]-3-methyl-4-oxo-1H-cyclopenta[b]pyrrol-6-ylidene]-3-methylpyrrolidin-1-ium-2-carboxylate?

The canonical SMILES for (2S,3S,4S,5Z)-4-(2-carboxylatoethyl)-5-[2-[[5-[(3-ethenyl-4-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-3-ethyl-4-methyl-1H-pyrrol-2-yl]methyl]-3-methyl-4-oxo-1H-cyclopenta[b]pyrrol-6-ylidene]-3-methylpyrrolidin-1-ium-2-carboxylate is C=CC1=C(C)C(=O)NC1Cc1[nH]c(Cc2[nH]c3c(c2C)C(=O)C/C3=C2/[NH2+][C@H](C(=O)[O-])[C@@H](C)[C@@H]2CCC(=O)[O-])c(CC)c1C.

What is the InChIKey of (2S,3S,4S,5Z)-4-(2-carboxylatoethyl)-5-[2-[[5-[(3-ethenyl-4-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-3-ethyl-4-methyl-1H-pyrrol-2-yl]methyl]-3-methyl-4-oxo-1H-cyclopenta[b]pyrrol-6-ylidene]-3-methylpyrrolidin-1-ium-2-carboxylate?

The InChIKey is QUHVVVWAQMRCSJ-IXXPHHLHSA-M. The full InChI is InChI=1S/C33H40N4O6/c1-7-18-14(3)22(12-25-19(8-2)16(5)32(41)36-25)34-24(18)13-23-17(6)28-26(38)11-21(31(28)35-23)30-20(9-10-27(39)40)15(4)29(37-30)33(42)43/h8,15,20,25,29,34-35,37H,2,7,9-13H2,1,3-6H3,(H,36,41)(H,39,40)(H,42,43)/p-1/b30-21-/t15-,20-,25?,29-/m0/s1.

What are the key properties of (2S,3S,4S,5Z)-4-(2-carboxylatoethyl)-5-[2-[[5-[(3-ethenyl-4-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-3-ethyl-4-methyl-1H-pyrrol-2-yl]methyl]-3-methyl-4-oxo-1H-cyclopenta[b]pyrrol-6-ylidene]-3-methylpyrrolidin-1-ium-2-carboxylate?

(2S,3S,4S,5Z)-4-(2-carboxylatoethyl)-5-[2-[[5-[(3-ethenyl-4-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-3-ethyl-4-methyl-1H-pyrrol-2-yl]methyl]-3-methyl-4-oxo-1H-cyclopenta[b]pyrrol-6-ylidene]-3-methylpyrrolidin-1-ium-2-carboxylate has a molecular weight of 587.70 g/mol, XLogP of 0.43, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5Z)-4-(2-carboxylatoethyl)-5-[2-[[5-[(3-ethenyl-4-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-3-ethyl-4-methyl-1H-pyrrol-2-yl]methyl]-3-methyl-4-oxo-1H-cyclopenta[b]pyrrol-6-ylidene]-3-methylpyrrolidin-1-ium-2-carboxylate is sourced from PubChem (CID 50986256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).