4-O-[(2S)-1-[(2S)-1-[acetyl(tert-butyl)amino]-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl]oxy-1-oxopropan-2-yl] 1-O-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] butanedioate

C44H60N8O11S — CID 140945111

About 4-O-[(2S)-1-[(2S)-1-[acetyl(tert-butyl)amino]-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl]oxy-1-oxopropan-2-yl] 1-O-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] butanedioate

4-O-[(2S)-1-[(2S)-1-[acetyl(tert-butyl)amino]-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl]oxy-1-oxopropan-2-yl] 1-O-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] butanedioate (PubChem CID 140945111) has the molecular formula C44H60N8O11S and a molecular weight of 909.08 g/mol. Its IUPAC name is 4-O-[(2S)-1-[(2S)-1-[acetyl(tert-butyl)amino]-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl]oxy-1-oxopropan-2-yl] 1-O-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] butanedioate.

Molecular Properties

• Compound Name: 4-O-[(2S)-1-[(2S)-1-[acetyl(tert-butyl)amino]-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl]oxy-1-oxopropan-2-yl] 1-O-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] butanedioate
• PubChem CID: 140945111
• Molecular Formula: C44H60N8O11S
• Molecular Weight: 909.08 g/mol
• Exact Mass: 908.41
• IUPAC Name: 4-O-[(2S)-1-[(2S)-1-[acetyl(tert-butyl)amino]-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl]oxy-1-oxopropan-2-yl] 1-O-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] butanedioate
• 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[C@H](COc4nsnc4N4CCOCC4)CN(C(C)=O)C(C)(C)C)cc32)c1C
• InChI: InChI=1S/C44H60N8O11S/c1-10-50(11-2)17-16-45-41(57)38-26(3)35(46-27(38)4)23-33-32-22-30(12-13-34(32)47-40(33)56)62-37(55)15-14-36(54)61-28(5)43(58)63-31(24-52(29(6)53)44(7,8)9)25-60-42-39(48-64-49-42)51-18-20-59-21-19-51/h12-13,22-23,28,31,46H,10-11,14-21,24-25H2,1-9H3,(H,45,57)(H,47,56)/b33-23-/t28-,31-/m0/s1
• InChIKey: ALCIZFBVAAGMPU-YIBCTDNLSA-N
• XLogP: 4.14
• TPSA: 223.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 20
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	909.08
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

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 4-O-[(2S)-1-[(2S)-1-[acetyl(tert-butyl)amino]-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl]oxy-1-oxopropan-2-yl] 1-O-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] butanedioate?

The IUPAC name of 4-O-[(2S)-1-[(2S)-1-[acetyl(tert-butyl)amino]-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl]oxy-1-oxopropan-2-yl] 1-O-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] butanedioate (CID 140945111) is 4-O-[(2S)-1-[(2S)-1-[acetyl(tert-butyl)amino]-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl]oxy-1-oxopropan-2-yl] 1-O-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] butanedioate.

What is the SMILES notation for 4-O-[(2S)-1-[(2S)-1-[acetyl(tert-butyl)amino]-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl]oxy-1-oxopropan-2-yl] 1-O-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] butanedioate?

The canonical SMILES for 4-O-[(2S)-1-[(2S)-1-[acetyl(tert-butyl)amino]-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl]oxy-1-oxopropan-2-yl] 1-O-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] butanedioate 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[C@H](COc4nsnc4N4CCOCC4)CN(C(C)=O)C(C)(C)C)cc32)c1C.

What is the InChIKey of 4-O-[(2S)-1-[(2S)-1-[acetyl(tert-butyl)amino]-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl]oxy-1-oxopropan-2-yl] 1-O-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] butanedioate?

The InChIKey is ALCIZFBVAAGMPU-YIBCTDNLSA-N. The full InChI is InChI=1S/C44H60N8O11S/c1-10-50(11-2)17-16-45-41(57)38-26(3)35(46-27(38)4)23-33-32-22-30(12-13-34(32)47-40(33)56)62-37(55)15-14-36(54)61-28(5)43(58)63-31(24-52(29(6)53)44(7,8)9)25-60-42-39(48-64-49-42)51-18-20-59-21-19-51/h12-13,22-23,28,31,46H,10-11,14-21,24-25H2,1-9H3,(H,45,57)(H,47,56)/b33-23-/t28-,31-/m0/s1.

What are the key properties of 4-O-[(2S)-1-[(2S)-1-[acetyl(tert-butyl)amino]-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl]oxy-1-oxopropan-2-yl] 1-O-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] butanedioate?

4-O-[(2S)-1-[(2S)-1-[acetyl(tert-butyl)amino]-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl]oxy-1-oxopropan-2-yl] 1-O-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] butanedioate has a molecular weight of 909.08 g/mol, XLogP of 4.14, 20 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-[(2S)-1-[(2S)-1-[acetyl(tert-butyl)amino]-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl]oxy-1-oxopropan-2-yl] 1-O-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] butanedioate is sourced from PubChem (CID 140945111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).