1-O-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] 4-O-[1-oxo-1-[[5-(2-oxopropyl)-1,3,4-thiadiazol-2-yl]sulfonylamino]propan-2-yl] butanedioate

C34H41N7O10S2 — CID 158668645

About 1-O-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] 4-O-[1-oxo-1-[[5-(2-oxopropyl)-1,3,4-thiadiazol-2-yl]sulfonylamino]propan-2-yl] butanedioate

1-O-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] 4-O-[1-oxo-1-[[5-(2-oxopropyl)-1,3,4-thiadiazol-2-yl]sulfonylamino]propan-2-yl] butanedioate (PubChem CID 158668645) has the molecular formula C34H41N7O10S2 and a molecular weight of 771.87 g/mol. Its IUPAC name is 1-O-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] 4-O-[1-oxo-1-[[5-(2-oxopropyl)-1,3,4-thiadiazol-2-yl]sulfonylamino]propan-2-yl] butanedioate.

Molecular Properties

• Compound Name: 1-O-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] 4-O-[1-oxo-1-[[5-(2-oxopropyl)-1,3,4-thiadiazol-2-yl]sulfonylamino]propan-2-yl] butanedioate
• PubChem CID: 158668645
• Molecular Formula: C34H41N7O10S2
• Molecular Weight: 771.87 g/mol
• Exact Mass: 771.24
• IUPAC Name: 1-O-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] 4-O-[1-oxo-1-[[5-(2-oxopropyl)-1,3,4-thiadiazol-2-yl]sulfonylamino]propan-2-yl] butanedioate
• SMILES: CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(OC(=O)CCC(=O)OC(C)C(=O)NS(=O)(=O)c4nnc(CC(C)=O)s4)cc32)c1C
• InChI: InChI=1S/C34H41N7O10S2/c1-7-41(8-2)14-13-35-33(47)30-19(4)26(36-20(30)5)17-24-23-16-22(9-10-25(23)37-32(24)46)51-29(44)12-11-28(43)50-21(6)31(45)40-53(48,49)34-39-38-27(52-34)15-18(3)42/h9-10,16-17,21,36H,7-8,11-15H2,1-6H3,(H,35,47)(H,37,46)(H,40,45)/b24-17-
• InChIKey: IDRFEAZXMFDHAH-ULJHMMPZSA-N
• XLogP: 2.30
• TPSA: 235.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.87
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

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 1-O-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] 4-O-[1-oxo-1-[[5-(2-oxopropyl)-1,3,4-thiadiazol-2-yl]sulfonylamino]propan-2-yl] butanedioate?

The IUPAC name of 1-O-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] 4-O-[1-oxo-1-[[5-(2-oxopropyl)-1,3,4-thiadiazol-2-yl]sulfonylamino]propan-2-yl] butanedioate (CID 158668645) is 1-O-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] 4-O-[1-oxo-1-[[5-(2-oxopropyl)-1,3,4-thiadiazol-2-yl]sulfonylamino]propan-2-yl] butanedioate.

What is the SMILES notation for 1-O-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] 4-O-[1-oxo-1-[[5-(2-oxopropyl)-1,3,4-thiadiazol-2-yl]sulfonylamino]propan-2-yl] butanedioate?

The canonical SMILES for 1-O-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] 4-O-[1-oxo-1-[[5-(2-oxopropyl)-1,3,4-thiadiazol-2-yl]sulfonylamino]propan-2-yl] butanedioate is CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(OC(=O)CCC(=O)OC(C)C(=O)NS(=O)(=O)c4nnc(CC(C)=O)s4)cc32)c1C.

What is the InChIKey of 1-O-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] 4-O-[1-oxo-1-[[5-(2-oxopropyl)-1,3,4-thiadiazol-2-yl]sulfonylamino]propan-2-yl] butanedioate?

The InChIKey is IDRFEAZXMFDHAH-ULJHMMPZSA-N. The full InChI is InChI=1S/C34H41N7O10S2/c1-7-41(8-2)14-13-35-33(47)30-19(4)26(36-20(30)5)17-24-23-16-22(9-10-25(23)37-32(24)46)51-29(44)12-11-28(43)50-21(6)31(45)40-53(48,49)34-39-38-27(52-34)15-18(3)42/h9-10,16-17,21,36H,7-8,11-15H2,1-6H3,(H,35,47)(H,37,46)(H,40,45)/b24-17-.

What are the key properties of 1-O-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] 4-O-[1-oxo-1-[[5-(2-oxopropyl)-1,3,4-thiadiazol-2-yl]sulfonylamino]propan-2-yl] butanedioate?

1-O-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] 4-O-[1-oxo-1-[[5-(2-oxopropyl)-1,3,4-thiadiazol-2-yl]sulfonylamino]propan-2-yl] butanedioate has a molecular weight of 771.87 g/mol, XLogP of 2.30, 17 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] 4-O-[1-oxo-1-[[5-(2-oxopropyl)-1,3,4-thiadiazol-2-yl]sulfonylamino]propan-2-yl] butanedioate is sourced from PubChem (CID 158668645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).