[3-[5-[(4S)-4-[(5R)-3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]-4-(sulfanylamino)butoxy]-1-ethyl-2-[2-(1-methoxyethyl)-5-(4-propylpiperazin-1-yl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate

C47H73N7O6S — CID 178086896

About [3-[5-[(4S)-4-[(5R)-3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]-4-(sulfanylamino)butoxy]-1-ethyl-2-[2-(1-methoxyethyl)-5-(4-propylpiperazin-1-yl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate

[3-[5-[(4S)-4-[(5R)-3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]-4-(sulfanylamino)butoxy]-1-ethyl-2-[2-(1-methoxyethyl)-5-(4-propylpiperazin-1-yl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate (PubChem CID 178086896) has the molecular formula C47H73N7O6S and a molecular weight of 864.21 g/mol. Its IUPAC name is [3-[5-[(4S)-4-[(5R)-3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]-4-(sulfanylamino)butoxy]-1-ethyl-2-[2-(1-methoxyethyl)-5-(4-propylpiperazin-1-yl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate.

Molecular Properties

• Compound Name: [3-[5-[(4S)-4-[(5R)-3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]-4-(sulfanylamino)butoxy]-1-ethyl-2-[2-(1-methoxyethyl)-5-(4-propylpiperazin-1-yl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate
• PubChem CID: 178086896
• Molecular Formula: C47H73N7O6S
• Molecular Weight: 864.21 g/mol
• Exact Mass: 863.53
• IUPAC Name: [3-[5-[(4S)-4-[(5R)-3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]-4-(sulfanylamino)butoxy]-1-ethyl-2-[2-(1-methoxyethyl)-5-(4-propylpiperazin-1-yl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate
• SMILES: CCCN1CCN(c2cnc(C(C)OC)c(-c3c(CC(C)(C)COC(C)=O)c4cc(OCCC[C@H](NS)C5N=C(OCC)[C@@H](C(C)C)N=C5OCC)ccc4n3CC)c2)CC1
• InChI: InChI=1S/C47H73N7O6S/c1-12-20-52-21-23-53(24-22-52)34-26-37(42(48-29-34)32(7)56-11)44-38(28-47(9,10)30-60-33(8)55)36-27-35(18-19-40(36)54(44)13-2)59-25-16-17-39(51-61)43-46(58-15-4)49-41(31(5)6)45(50-43)57-14-3/h18-19,26-27,29,31-32,39,41,43,51,61H,12-17,20-25,28,30H2,1-11H3/t32?,39-,41+,43?/m0/s1
• InChIKey: ZGLUPBXPYVVWKY-LGRYELQNSA-N
• XLogP: 8.33
• TPSA: 124.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 21
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	864.21
LogP ≤ 5	8.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[5-[(4S)-4-[(5R)-3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]-4-(sulfanylamino)butoxy]-1-ethyl-2-[2-(1-methoxyethyl)-5-(4-propylpiperazin-1-yl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate?

The IUPAC name of [3-[5-[(4S)-4-[(5R)-3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]-4-(sulfanylamino)butoxy]-1-ethyl-2-[2-(1-methoxyethyl)-5-(4-propylpiperazin-1-yl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate (CID 178086896) is [3-[5-[(4S)-4-[(5R)-3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]-4-(sulfanylamino)butoxy]-1-ethyl-2-[2-(1-methoxyethyl)-5-(4-propylpiperazin-1-yl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate.

What is the SMILES notation for [3-[5-[(4S)-4-[(5R)-3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]-4-(sulfanylamino)butoxy]-1-ethyl-2-[2-(1-methoxyethyl)-5-(4-propylpiperazin-1-yl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate?

The canonical SMILES for [3-[5-[(4S)-4-[(5R)-3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]-4-(sulfanylamino)butoxy]-1-ethyl-2-[2-(1-methoxyethyl)-5-(4-propylpiperazin-1-yl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate is CCCN1CCN(c2cnc(C(C)OC)c(-c3c(CC(C)(C)COC(C)=O)c4cc(OCCC[C@H](NS)C5N=C(OCC)[C@@H](C(C)C)N=C5OCC)ccc4n3CC)c2)CC1.

What is the InChIKey of [3-[5-[(4S)-4-[(5R)-3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]-4-(sulfanylamino)butoxy]-1-ethyl-2-[2-(1-methoxyethyl)-5-(4-propylpiperazin-1-yl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate?

The InChIKey is ZGLUPBXPYVVWKY-LGRYELQNSA-N. The full InChI is InChI=1S/C47H73N7O6S/c1-12-20-52-21-23-53(24-22-52)34-26-37(42(48-29-34)32(7)56-11)44-38(28-47(9,10)30-60-33(8)55)36-27-35(18-19-40(36)54(44)13-2)59-25-16-17-39(51-61)43-46(58-15-4)49-41(31(5)6)45(50-43)57-14-3/h18-19,26-27,29,31-32,39,41,43,51,61H,12-17,20-25,28,30H2,1-11H3/t32?,39-,41+,43?/m0/s1.

What are the key properties of [3-[5-[(4S)-4-[(5R)-3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]-4-(sulfanylamino)butoxy]-1-ethyl-2-[2-(1-methoxyethyl)-5-(4-propylpiperazin-1-yl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate?

[3-[5-[(4S)-4-[(5R)-3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]-4-(sulfanylamino)butoxy]-1-ethyl-2-[2-(1-methoxyethyl)-5-(4-propylpiperazin-1-yl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate has a molecular weight of 864.21 g/mol, XLogP of 8.33, 21 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[5-[(4S)-4-[(5R)-3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]-4-(sulfanylamino)butoxy]-1-ethyl-2-[2-(1-methoxyethyl)-5-(4-propylpiperazin-1-yl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate is sourced from PubChem (CID 178086896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).