4-O-[(2S)-1-(tert-butylamino)-3-(2-morpholin-4-yl-2-sulfanyliminoethanimidoyl)oxypropan-2-yl] 1-O-[2-[[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]oxy]-2-oxoethyl] (Z)-but-2-enedioate

C41H56N8O10S — CID 159042928

About 4-O-[(2S)-1-(tert-butylamino)-3-(2-morpholin-4-yl-2-sulfanyliminoethanimidoyl)oxypropan-2-yl] 1-O-[2-[[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]oxy]-2-oxoethyl] (Z)-but-2-enedioate

4-O-[(2S)-1-(tert-butylamino)-3-(2-morpholin-4-yl-2-sulfanyliminoethanimidoyl)oxypropan-2-yl] 1-O-[2-[[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]oxy]-2-oxoethyl] (Z)-but-2-enedioate (PubChem CID 159042928) has the molecular formula C41H56N8O10S and a molecular weight of 853.01 g/mol. Its IUPAC name is 4-O-[(2S)-1-(tert-butylamino)-3-(2-morpholin-4-yl-2-sulfanyliminoethanimidoyl)oxypropan-2-yl] 1-O-[2-[[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]oxy]-2-oxoethyl] (Z)-but-2-enedioate.

Molecular Properties

• Compound Name: 4-O-[(2S)-1-(tert-butylamino)-3-(2-morpholin-4-yl-2-sulfanyliminoethanimidoyl)oxypropan-2-yl] 1-O-[2-[[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]oxy]-2-oxoethyl] (Z)-but-2-enedioate
• PubChem CID: 159042928
• Molecular Formula: C41H56N8O10S
• Molecular Weight: 853.01 g/mol
• Exact Mass: 852.38
• IUPAC Name: 4-O-[(2S)-1-(tert-butylamino)-3-(2-morpholin-4-yl-2-sulfanyliminoethanimidoyl)oxypropan-2-yl] 1-O-[2-[[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]oxy]-2-oxoethyl] (Z)-but-2-enedioate
• SMILES: [H]/N=C(\OC[C@H](CNC(C)(C)C)OC(=O)/C=C\C(=O)OCC(=O)Oc1ccc2c(c1)/C(=C/c1[nH]c(C)c(C(=O)NCCN(CC)CC)c1C)C(=O)N2)C(=NS)N1CCOCC1
• InChI: InChI=1S/C41H56N8O10S/c1-8-48(9-2)15-14-43-40(54)36-25(3)32(45-26(36)4)21-30-29-20-27(10-11-31(29)46-39(30)53)58-35(52)24-56-33(50)12-13-34(51)59-28(22-44-41(5,6)7)23-57-37(42)38(47-60)49-16-18-55-19-17-49/h10-13,20-21,28,42,44-45,60H,8-9,14-19,22-24H2,1-7H3,(H,43,54)(H,46,53)/b13-12-,30-21-,42-37-,47-38?/t28-/m0/s1
• InChIKey: CLBAXEAWQMAMDK-MXYKJZTFSA-N
• XLogP: 3.07
• TPSA: 226.07 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	853.01
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-O-[(2S)-1-(tert-butylamino)-3-(2-morpholin-4-yl-2-sulfanyliminoethanimidoyl)oxypropan-2-yl] 1-O-[2-[[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]oxy]-2-oxoethyl] (Z)-but-2-enedioate?

The IUPAC name of 4-O-[(2S)-1-(tert-butylamino)-3-(2-morpholin-4-yl-2-sulfanyliminoethanimidoyl)oxypropan-2-yl] 1-O-[2-[[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]oxy]-2-oxoethyl] (Z)-but-2-enedioate (CID 159042928) is 4-O-[(2S)-1-(tert-butylamino)-3-(2-morpholin-4-yl-2-sulfanyliminoethanimidoyl)oxypropan-2-yl] 1-O-[2-[[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]oxy]-2-oxoethyl] (Z)-but-2-enedioate.

What is the SMILES notation for 4-O-[(2S)-1-(tert-butylamino)-3-(2-morpholin-4-yl-2-sulfanyliminoethanimidoyl)oxypropan-2-yl] 1-O-[2-[[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]oxy]-2-oxoethyl] (Z)-but-2-enedioate?

The canonical SMILES for 4-O-[(2S)-1-(tert-butylamino)-3-(2-morpholin-4-yl-2-sulfanyliminoethanimidoyl)oxypropan-2-yl] 1-O-[2-[[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]oxy]-2-oxoethyl] (Z)-but-2-enedioate is [H]/N=C(\OC[C@H](CNC(C)(C)C)OC(=O)/C=C\C(=O)OCC(=O)Oc1ccc2c(c1)/C(=C/c1[nH]c(C)c(C(=O)NCCN(CC)CC)c1C)C(=O)N2)C(=NS)N1CCOCC1.

What is the InChIKey of 4-O-[(2S)-1-(tert-butylamino)-3-(2-morpholin-4-yl-2-sulfanyliminoethanimidoyl)oxypropan-2-yl] 1-O-[2-[[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]oxy]-2-oxoethyl] (Z)-but-2-enedioate?

The InChIKey is CLBAXEAWQMAMDK-MXYKJZTFSA-N. The full InChI is InChI=1S/C41H56N8O10S/c1-8-48(9-2)15-14-43-40(54)36-25(3)32(45-26(36)4)21-30-29-20-27(10-11-31(29)46-39(30)53)58-35(52)24-56-33(50)12-13-34(51)59-28(22-44-41(5,6)7)23-57-37(42)38(47-60)49-16-18-55-19-17-49/h10-13,20-21,28,42,44-45,60H,8-9,14-19,22-24H2,1-7H3,(H,43,54)(H,46,53)/b13-12-,30-21-,42-37-,47-38?/t28-/m0/s1.

What are the key properties of 4-O-[(2S)-1-(tert-butylamino)-3-(2-morpholin-4-yl-2-sulfanyliminoethanimidoyl)oxypropan-2-yl] 1-O-[2-[[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]oxy]-2-oxoethyl] (Z)-but-2-enedioate?

4-O-[(2S)-1-(tert-butylamino)-3-(2-morpholin-4-yl-2-sulfanyliminoethanimidoyl)oxypropan-2-yl] 1-O-[2-[[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]oxy]-2-oxoethyl] (Z)-but-2-enedioate has a molecular weight of 853.01 g/mol, XLogP of 3.07, 17 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-[(2S)-1-(tert-butylamino)-3-(2-morpholin-4-yl-2-sulfanyliminoethanimidoyl)oxypropan-2-yl] 1-O-[2-[[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]oxy]-2-oxoethyl] (Z)-but-2-enedioate is sourced from PubChem (CID 159042928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).