[3-[2-[[2-(1-benzothiophen-3-yl)-9-propan-2-ylpurin-6-yl]amino]ethyl]-1H-indol-5-yl] 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate

C36H38N8O3S2 — CID 59408954

IUPAC[3-[2-[[2-(1-benzothiophen-3-yl)-9-propan-2-ylpurin-6-yl]amino]ethyl]-1H-indol-5-yl] 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
SMILESCC(C)n1cnc2c(NCCc3c[nH]c4ccc(OC(=O)CCCC[C@@H]5SC[C@@H]6NC(=O)N[C@@H]65)cc34)nc(-c3csc4ccccc34)nc21
InChIInChI=1S/C36H38N8O3S2/c1-20(2)44-19-39-32-34(42-33(43-35(32)44)25-17-48-28-8-4-3-7-23(25)28)37-14-13-21-16-38-26-12-11-22(15-24(21)26)47-30(45)10-6-5-9-29-31-27(18-49-29)40-36(46)41-31/h3-4,7-8,11-12,15-17,19-20,27,29,31,38H,5-6,9-10,13-14,18H2,1-2H3,(H,37,42,43)(H2,40,41,46)/t27-,29-,31-/m0/s1
InChIKeyZMSBBSDDSCHKEU-JLHXZSQLSA-N
MW694.89 g/mol
LogP7.06
Rot. Bonds12

About [3-[2-[[2-(1-benzothiophen-3-yl)-9-propan-2-ylpurin-6-yl]amino]ethyl]-1H-indol-5-yl] 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate

[3-[2-[[2-(1-benzothiophen-3-yl)-9-propan-2-ylpurin-6-yl]amino]ethyl]-1H-indol-5-yl] 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate (PubChem CID 59408954) has the molecular formula C36H38N8O3S2 and a molecular weight of 694.89 g/mol. Its IUPAC name is [3-[2-[[2-(1-benzothiophen-3-yl)-9-propan-2-ylpurin-6-yl]amino]ethyl]-1H-indol-5-yl] 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate.

Molecular Properties

Compound Name[3-[2-[[2-(1-benzothiophen-3-yl)-9-propan-2-ylpurin-6-yl]amino]ethyl]-1H-indol-5-yl] 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
PubChem CID59408954
Molecular FormulaC36H38N8O3S2
Molecular Weight694.89 g/mol
Exact Mass694.25
IUPAC Name[3-[2-[[2-(1-benzothiophen-3-yl)-9-propan-2-ylpurin-6-yl]amino]ethyl]-1H-indol-5-yl] 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
SMILESCC(C)n1cnc2c(NCCc3c[nH]c4ccc(OC(=O)CCCC[C@@H]5SC[C@@H]6NC(=O)N[C@@H]65)cc34)nc(-c3csc4ccccc34)nc21
InChIInChI=1S/C36H38N8O3S2/c1-20(2)44-19-39-32-34(42-33(43-35(32)44)25-17-48-28-8-4-3-7-23(25)28)37-14-13-21-16-38-26-12-11-22(15-24(21)26)47-30(45)10-6-5-9-29-31-27(18-49-29)40-36(46)41-31/h3-4,7-8,11-12,15-17,19-20,27,29,31,38H,5-6,9-10,13-14,18H2,1-2H3,(H,37,42,43)(H2,40,41,46)/t27-,29-,31-/m0/s1
InChIKeyZMSBBSDDSCHKEU-JLHXZSQLSA-N
XLogP7.06
TPSA138.85 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.89
LogP ≤ 57.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[2-[[2-(1-benzothiophen-3-yl)-9-propan-2-ylpurin-6-yl]amino]ethyl]-1H-indol-5-yl] 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate?
The IUPAC name of [3-[2-[[2-(1-benzothiophen-3-yl)-9-propan-2-ylpurin-6-yl]amino]ethyl]-1H-indol-5-yl] 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate (CID 59408954) is [3-[2-[[2-(1-benzothiophen-3-yl)-9-propan-2-ylpurin-6-yl]amino]ethyl]-1H-indol-5-yl] 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate.
What is the SMILES notation for [3-[2-[[2-(1-benzothiophen-3-yl)-9-propan-2-ylpurin-6-yl]amino]ethyl]-1H-indol-5-yl] 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate?
The canonical SMILES for [3-[2-[[2-(1-benzothiophen-3-yl)-9-propan-2-ylpurin-6-yl]amino]ethyl]-1H-indol-5-yl] 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate is CC(C)n1cnc2c(NCCc3c[nH]c4ccc(OC(=O)CCCC[C@@H]5SC[C@@H]6NC(=O)N[C@@H]65)cc34)nc(-c3csc4ccccc34)nc21.
What is the InChIKey of [3-[2-[[2-(1-benzothiophen-3-yl)-9-propan-2-ylpurin-6-yl]amino]ethyl]-1H-indol-5-yl] 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate?
The InChIKey is ZMSBBSDDSCHKEU-JLHXZSQLSA-N. The full InChI is InChI=1S/C36H38N8O3S2/c1-20(2)44-19-39-32-34(42-33(43-35(32)44)25-17-48-28-8-4-3-7-23(25)28)37-14-13-21-16-38-26-12-11-22(15-24(21)26)47-30(45)10-6-5-9-29-31-27(18-49-29)40-36(46)41-31/h3-4,7-8,11-12,15-17,19-20,27,29,31,38H,5-6,9-10,13-14,18H2,1-2H3,(H,37,42,43)(H2,40,41,46)/t27-,29-,31-/m0/s1.
What are the key properties of [3-[2-[[2-(1-benzothiophen-3-yl)-9-propan-2-ylpurin-6-yl]amino]ethyl]-1H-indol-5-yl] 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate?
[3-[2-[[2-(1-benzothiophen-3-yl)-9-propan-2-ylpurin-6-yl]amino]ethyl]-1H-indol-5-yl] 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate has a molecular weight of 694.89 g/mol, XLogP of 7.06, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[[2-(1-benzothiophen-3-yl)-9-propan-2-ylpurin-6-yl]amino]ethyl]-1H-indol-5-yl] 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate is sourced from PubChem (CID 59408954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).