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

C36H38N8O3S2 — CID 138541545

IUPAC5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-3-[1-[2-[[2-(1-benzothiophen-3-yl)-9-propan-2-ylpurin-6-yl]amino]ethyl]indol-5-yl]pentanoic acid
SMILESCC(C)n1cnc2c(NCCn3ccc4cc(C(CC[C@@H]5SC[C@@H]6NC(=O)N[C@@H]65)CC(=O)O)ccc43)nc(-c3csc4ccccc34)nc21
InChIInChI=1S/C36H38N8O3S2/c1-20(2)44-19-38-32-34(41-33(42-35(32)44)25-17-48-28-6-4-3-5-24(25)28)37-12-14-43-13-11-23-15-21(7-9-27(23)43)22(16-30(45)46)8-10-29-31-26(18-49-29)39-36(47)40-31/h3-7,9,11,13,15,17,19-20,22,26,29,31H,8,10,12,14,16,18H2,1-2H3,(H,45,46)(H,37,41,42)(H2,39,40,47)/t22?,26-,29-,31-/m0/s1
InChIKeyWIBKQCAIGLGHNW-UONSVVNASA-N
MW694.89 g/mol
LogP6.86
Rot. Bonds12

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

5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-3-[1-[2-[[2-(1-benzothiophen-3-yl)-9-propan-2-ylpurin-6-yl]amino]ethyl]indol-5-yl]pentanoic acid (PubChem CID 138541545) has the molecular formula C36H38N8O3S2 and a molecular weight of 694.89 g/mol. Its IUPAC name is 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-3-[1-[2-[[2-(1-benzothiophen-3-yl)-9-propan-2-ylpurin-6-yl]amino]ethyl]indol-5-yl]pentanoic acid.

Molecular Properties

Compound Name5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-3-[1-[2-[[2-(1-benzothiophen-3-yl)-9-propan-2-ylpurin-6-yl]amino]ethyl]indol-5-yl]pentanoic acid
PubChem CID138541545
Molecular FormulaC36H38N8O3S2
Molecular Weight694.89 g/mol
Exact Mass694.25
IUPAC Name5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-3-[1-[2-[[2-(1-benzothiophen-3-yl)-9-propan-2-ylpurin-6-yl]amino]ethyl]indol-5-yl]pentanoic acid
SMILESCC(C)n1cnc2c(NCCn3ccc4cc(C(CC[C@@H]5SC[C@@H]6NC(=O)N[C@@H]65)CC(=O)O)ccc43)nc(-c3csc4ccccc34)nc21
InChIInChI=1S/C36H38N8O3S2/c1-20(2)44-19-38-32-34(41-33(42-35(32)44)25-17-48-28-6-4-3-5-24(25)28)37-12-14-43-13-11-23-15-21(7-9-27(23)43)22(16-30(45)46)8-10-29-31-26(18-49-29)39-36(47)40-31/h3-7,9,11,13,15,17,19-20,22,26,29,31H,8,10,12,14,16,18H2,1-2H3,(H,45,46)(H,37,41,42)(H2,39,40,47)/t22?,26-,29-,31-/m0/s1
InChIKeyWIBKQCAIGLGHNW-UONSVVNASA-N
XLogP6.86
TPSA138.99 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.89
LogP ≤ 56.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-3-[1-[2-[[2-(1-benzothiophen-3-yl)-9-propan-2-ylpurin-6-yl]amino]ethyl]indol-5-yl]pentanoic acid?
The IUPAC name of 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-3-[1-[2-[[2-(1-benzothiophen-3-yl)-9-propan-2-ylpurin-6-yl]amino]ethyl]indol-5-yl]pentanoic acid (CID 138541545) is 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-3-[1-[2-[[2-(1-benzothiophen-3-yl)-9-propan-2-ylpurin-6-yl]amino]ethyl]indol-5-yl]pentanoic acid.
What is the SMILES notation for 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-3-[1-[2-[[2-(1-benzothiophen-3-yl)-9-propan-2-ylpurin-6-yl]amino]ethyl]indol-5-yl]pentanoic acid?
The canonical SMILES for 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-3-[1-[2-[[2-(1-benzothiophen-3-yl)-9-propan-2-ylpurin-6-yl]amino]ethyl]indol-5-yl]pentanoic acid is CC(C)n1cnc2c(NCCn3ccc4cc(C(CC[C@@H]5SC[C@@H]6NC(=O)N[C@@H]65)CC(=O)O)ccc43)nc(-c3csc4ccccc34)nc21.
What is the InChIKey of 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-3-[1-[2-[[2-(1-benzothiophen-3-yl)-9-propan-2-ylpurin-6-yl]amino]ethyl]indol-5-yl]pentanoic acid?
The InChIKey is WIBKQCAIGLGHNW-UONSVVNASA-N. The full InChI is InChI=1S/C36H38N8O3S2/c1-20(2)44-19-38-32-34(41-33(42-35(32)44)25-17-48-28-6-4-3-5-24(25)28)37-12-14-43-13-11-23-15-21(7-9-27(23)43)22(16-30(45)46)8-10-29-31-26(18-49-29)39-36(47)40-31/h3-7,9,11,13,15,17,19-20,22,26,29,31H,8,10,12,14,16,18H2,1-2H3,(H,45,46)(H,37,41,42)(H2,39,40,47)/t22?,26-,29-,31-/m0/s1.
What are the key properties of 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-3-[1-[2-[[2-(1-benzothiophen-3-yl)-9-propan-2-ylpurin-6-yl]amino]ethyl]indol-5-yl]pentanoic acid?
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-3-[1-[2-[[2-(1-benzothiophen-3-yl)-9-propan-2-ylpurin-6-yl]amino]ethyl]indol-5-yl]pentanoic acid has a molecular weight of 694.89 g/mol, XLogP of 6.86, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-3-[1-[2-[[2-(1-benzothiophen-3-yl)-9-propan-2-ylpurin-6-yl]amino]ethyl]indol-5-yl]pentanoic acid is sourced from PubChem (CID 138541545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).