(2S)-2-[4-[[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]oxy]-4-oxobutanoyl]oxypropanoic acid

C29H36N4O8 — CID 126705802

About (2S)-2-[4-[[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]oxy]-4-oxobutanoyl]oxypropanoic acid

(2S)-2-[4-[[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]oxy]-4-oxobutanoyl]oxypropanoic acid (PubChem CID 126705802) has the molecular formula C29H36N4O8 and a molecular weight of 568.63 g/mol. Its IUPAC name is (2S)-2-[4-[[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]oxy]-4-oxobutanoyl]oxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[4-[[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]oxy]-4-oxobutanoyl]oxypropanoic acid
• PubChem CID: 126705802
• Molecular Formula: C29H36N4O8
• Molecular Weight: 568.63 g/mol
• Exact Mass: 568.25
• IUPAC Name: (2S)-2-[4-[[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]oxy]-4-oxobutanoyl]oxypropanoic acid
• SMILES: CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(OC(=O)CCC(=O)O[C@@H](C)C(=O)O)cc32)c1C
• InChI: InChI=1S/C29H36N4O8/c1-6-33(7-2)13-12-30-28(37)26-16(3)23(31-17(26)4)15-21-20-14-19(8-9-22(20)32-27(21)36)41-25(35)11-10-24(34)40-18(5)29(38)39/h8-9,14-15,18,31H,6-7,10-13H2,1-5H3,(H,30,37)(H,32,36)(H,38,39)/b21-15-/t18-/m0/s1
• InChIKey: YSKPFQRACQEPLV-IGCAKMCNSA-N
• XLogP: 2.90
• TPSA: 167.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.63
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]oxy]-4-oxobutanoyl]oxypropanoic acid?

The IUPAC name of (2S)-2-[4-[[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]oxy]-4-oxobutanoyl]oxypropanoic acid (CID 126705802) is (2S)-2-[4-[[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]oxy]-4-oxobutanoyl]oxypropanoic acid.

What is the SMILES notation for (2S)-2-[4-[[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]oxy]-4-oxobutanoyl]oxypropanoic acid?

The canonical SMILES for (2S)-2-[4-[[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]oxy]-4-oxobutanoyl]oxypropanoic acid is CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(OC(=O)CCC(=O)O[C@@H](C)C(=O)O)cc32)c1C.

What is the InChIKey of (2S)-2-[4-[[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]oxy]-4-oxobutanoyl]oxypropanoic acid?

The InChIKey is YSKPFQRACQEPLV-IGCAKMCNSA-N. The full InChI is InChI=1S/C29H36N4O8/c1-6-33(7-2)13-12-30-28(37)26-16(3)23(31-17(26)4)15-21-20-14-19(8-9-22(20)32-27(21)36)41-25(35)11-10-24(34)40-18(5)29(38)39/h8-9,14-15,18,31H,6-7,10-13H2,1-5H3,(H,30,37)(H,32,36)(H,38,39)/b21-15-/t18-/m0/s1.

What are the key properties of (2S)-2-[4-[[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]oxy]-4-oxobutanoyl]oxypropanoic acid?

(2S)-2-[4-[[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]oxy]-4-oxobutanoyl]oxypropanoic acid has a molecular weight of 568.63 g/mol, XLogP of 2.90, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[4-[[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]oxy]-4-oxobutanoyl]oxypropanoic acid is sourced from PubChem (CID 126705802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).