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

C42H51N9O3S2 — CID 87377439

IUPAC[3-[2-[[2-(1-benzothiophen-3-yl)-9-propan-2-ylpurin-6-yl]amino]ethyl]-1H-indol-5-yl] 6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentylamino]hexanoate
SMILESCC(C)n1cnc2c(NCCc3c[nH]c4ccc(OC(=O)CCCCCNCCCCC[C@@H]5SC[C@@H]6NC(=O)N[C@@H]65)cc34)nc(-c3csc4ccccc34)nc21
InChIInChI=1S/C42H51N9O3S2/c1-26(2)51-25-46-38-40(49-39(50-41(38)51)31-23-55-34-12-8-7-11-29(31)34)44-20-17-27-22-45-32-16-15-28(21-30(27)32)54-36(52)14-6-4-10-19-43-18-9-3-5-13-35-37-33(24-56-35)47-42(53)48-37/h7-8,11-12,15-16,21-23,25-26,33,35,37,43,45H,3-6,9-10,13-14,17-20,24H2,1-2H3,(H,44,49,50)(H2,47,48,53)/t33-,35-,37-/m0/s1
InChIKeySYVHCCIONDZUGW-XQNIWRTKSA-N
MW794.06 g/mol
LogP8.21
Rot. Bonds19

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

[3-[2-[[2-(1-benzothiophen-3-yl)-9-propan-2-ylpurin-6-yl]amino]ethyl]-1H-indol-5-yl] 6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentylamino]hexanoate (PubChem CID 87377439) has the molecular formula C42H51N9O3S2 and a molecular weight of 794.06 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] 6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentylamino]hexanoate.

Molecular Properties

Compound Name[3-[2-[[2-(1-benzothiophen-3-yl)-9-propan-2-ylpurin-6-yl]amino]ethyl]-1H-indol-5-yl] 6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentylamino]hexanoate
PubChem CID87377439
Molecular FormulaC42H51N9O3S2
Molecular Weight794.06 g/mol
Exact Mass793.36
IUPAC Name[3-[2-[[2-(1-benzothiophen-3-yl)-9-propan-2-ylpurin-6-yl]amino]ethyl]-1H-indol-5-yl] 6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentylamino]hexanoate
SMILESCC(C)n1cnc2c(NCCc3c[nH]c4ccc(OC(=O)CCCCCNCCCCC[C@@H]5SC[C@@H]6NC(=O)N[C@@H]65)cc34)nc(-c3csc4ccccc34)nc21
InChIInChI=1S/C42H51N9O3S2/c1-26(2)51-25-46-38-40(49-39(50-41(38)51)31-23-55-34-12-8-7-11-29(31)34)44-20-17-27-22-45-32-16-15-28(21-30(27)32)54-36(52)14-6-4-10-19-43-18-9-3-5-13-35-37-33(24-56-35)47-42(53)48-37/h7-8,11-12,15-16,21-23,25-26,33,35,37,43,45H,3-6,9-10,13-14,17-20,24H2,1-2H3,(H,44,49,50)(H2,47,48,53)/t33-,35-,37-/m0/s1
InChIKeySYVHCCIONDZUGW-XQNIWRTKSA-N
XLogP8.21
TPSA150.88 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500794.06
LogP ≤ 58.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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'}

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

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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] 6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentylamino]hexanoate?
The IUPAC name of [3-[2-[[2-(1-benzothiophen-3-yl)-9-propan-2-ylpurin-6-yl]amino]ethyl]-1H-indol-5-yl] 6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentylamino]hexanoate (CID 87377439) is [3-[2-[[2-(1-benzothiophen-3-yl)-9-propan-2-ylpurin-6-yl]amino]ethyl]-1H-indol-5-yl] 6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentylamino]hexanoate.
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] 6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentylamino]hexanoate?
The canonical SMILES for [3-[2-[[2-(1-benzothiophen-3-yl)-9-propan-2-ylpurin-6-yl]amino]ethyl]-1H-indol-5-yl] 6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentylamino]hexanoate is CC(C)n1cnc2c(NCCc3c[nH]c4ccc(OC(=O)CCCCCNCCCCC[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] 6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentylamino]hexanoate?
The InChIKey is SYVHCCIONDZUGW-XQNIWRTKSA-N. The full InChI is InChI=1S/C42H51N9O3S2/c1-26(2)51-25-46-38-40(49-39(50-41(38)51)31-23-55-34-12-8-7-11-29(31)34)44-20-17-27-22-45-32-16-15-28(21-30(27)32)54-36(52)14-6-4-10-19-43-18-9-3-5-13-35-37-33(24-56-35)47-42(53)48-37/h7-8,11-12,15-16,21-23,25-26,33,35,37,43,45H,3-6,9-10,13-14,17-20,24H2,1-2H3,(H,44,49,50)(H2,47,48,53)/t33-,35-,37-/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] 6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentylamino]hexanoate?
[3-[2-[[2-(1-benzothiophen-3-yl)-9-propan-2-ylpurin-6-yl]amino]ethyl]-1H-indol-5-yl] 6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentylamino]hexanoate has a molecular weight of 794.06 g/mol, XLogP of 8.21, 19 rotatable bonds, 5 hydrogen bond donors, and 11 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] 6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentylamino]hexanoate is sourced from PubChem (CID 87377439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).