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

C36H38N8O3S2 — CID 138541546

IUPAC3-[2-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]ethyl]-5-[[2-(1-benzothiophen-3-yl)-9-propan-2-ylpurin-6-yl]amino]-2-(1H-indol-5-yl)pentanoic acid
SMILESCC(C)n1cnc2c(NCCC(CC[C@@H]3SC[C@@H]4NC(=O)N[C@@H]43)C(C(=O)O)c3ccc4[nH]ccc4c3)nc(-c3csc4ccccc34)nc21
InChIInChI=1S/C36H38N8O3S2/c1-19(2)44-18-39-31-33(42-32(43-34(31)44)24-16-48-27-6-4-3-5-23(24)27)38-14-11-20(8-10-28-30-26(17-49-28)40-36(47)41-30)29(35(45)46)22-7-9-25-21(15-22)12-13-37-25/h3-7,9,12-13,15-16,18-20,26,28-30,37H,8,10-11,14,17H2,1-2H3,(H,45,46)(H,38,42,43)(H2,40,41,47)/t20?,26-,28-,29?,30-/m0/s1
InChIKeyCEFMRFZGZUIXQC-KTUNYSOKSA-N
MW694.89 g/mol
LogP7.00
Rot. Bonds12

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

3-[2-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]ethyl]-5-[[2-(1-benzothiophen-3-yl)-9-propan-2-ylpurin-6-yl]amino]-2-(1H-indol-5-yl)pentanoic acid (PubChem CID 138541546) has the molecular formula C36H38N8O3S2 and a molecular weight of 694.89 g/mol. Its IUPAC name is 3-[2-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]ethyl]-5-[[2-(1-benzothiophen-3-yl)-9-propan-2-ylpurin-6-yl]amino]-2-(1H-indol-5-yl)pentanoic acid.

Molecular Properties

Compound Name3-[2-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]ethyl]-5-[[2-(1-benzothiophen-3-yl)-9-propan-2-ylpurin-6-yl]amino]-2-(1H-indol-5-yl)pentanoic acid
PubChem CID138541546
Molecular FormulaC36H38N8O3S2
Molecular Weight694.89 g/mol
Exact Mass694.25
IUPAC Name3-[2-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]ethyl]-5-[[2-(1-benzothiophen-3-yl)-9-propan-2-ylpurin-6-yl]amino]-2-(1H-indol-5-yl)pentanoic acid
SMILESCC(C)n1cnc2c(NCCC(CC[C@@H]3SC[C@@H]4NC(=O)N[C@@H]43)C(C(=O)O)c3ccc4[nH]ccc4c3)nc(-c3csc4ccccc34)nc21
InChIInChI=1S/C36H38N8O3S2/c1-19(2)44-18-39-31-33(42-32(43-34(31)44)24-16-48-27-6-4-3-5-23(24)27)38-14-11-20(8-10-28-30-26(17-49-28)40-36(47)41-30)29(35(45)46)22-7-9-25-21(15-22)12-13-37-25/h3-7,9,12-13,15-16,18-20,26,28-30,37H,8,10-11,14,17H2,1-2H3,(H,45,46)(H,38,42,43)(H2,40,41,47)/t20?,26-,28-,29?,30-/m0/s1
InChIKeyCEFMRFZGZUIXQC-KTUNYSOKSA-N
XLogP7.00
TPSA149.85 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.89
LogP ≤ 57.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]ethyl]-5-[[2-(1-benzothiophen-3-yl)-9-propan-2-ylpurin-6-yl]amino]-2-(1H-indol-5-yl)pentanoic acid?
The IUPAC name of 3-[2-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]ethyl]-5-[[2-(1-benzothiophen-3-yl)-9-propan-2-ylpurin-6-yl]amino]-2-(1H-indol-5-yl)pentanoic acid (CID 138541546) is 3-[2-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]ethyl]-5-[[2-(1-benzothiophen-3-yl)-9-propan-2-ylpurin-6-yl]amino]-2-(1H-indol-5-yl)pentanoic acid.
What is the SMILES notation for 3-[2-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]ethyl]-5-[[2-(1-benzothiophen-3-yl)-9-propan-2-ylpurin-6-yl]amino]-2-(1H-indol-5-yl)pentanoic acid?
The canonical SMILES for 3-[2-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]ethyl]-5-[[2-(1-benzothiophen-3-yl)-9-propan-2-ylpurin-6-yl]amino]-2-(1H-indol-5-yl)pentanoic acid is CC(C)n1cnc2c(NCCC(CC[C@@H]3SC[C@@H]4NC(=O)N[C@@H]43)C(C(=O)O)c3ccc4[nH]ccc4c3)nc(-c3csc4ccccc34)nc21.
What is the InChIKey of 3-[2-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]ethyl]-5-[[2-(1-benzothiophen-3-yl)-9-propan-2-ylpurin-6-yl]amino]-2-(1H-indol-5-yl)pentanoic acid?
The InChIKey is CEFMRFZGZUIXQC-KTUNYSOKSA-N. The full InChI is InChI=1S/C36H38N8O3S2/c1-19(2)44-18-39-31-33(42-32(43-34(31)44)24-16-48-27-6-4-3-5-23(24)27)38-14-11-20(8-10-28-30-26(17-49-28)40-36(47)41-30)29(35(45)46)22-7-9-25-21(15-22)12-13-37-25/h3-7,9,12-13,15-16,18-20,26,28-30,37H,8,10-11,14,17H2,1-2H3,(H,45,46)(H,38,42,43)(H2,40,41,47)/t20?,26-,28-,29?,30-/m0/s1.
What are the key properties of 3-[2-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]ethyl]-5-[[2-(1-benzothiophen-3-yl)-9-propan-2-ylpurin-6-yl]amino]-2-(1H-indol-5-yl)pentanoic acid?
3-[2-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]ethyl]-5-[[2-(1-benzothiophen-3-yl)-9-propan-2-ylpurin-6-yl]amino]-2-(1H-indol-5-yl)pentanoic acid has a molecular weight of 694.89 g/mol, XLogP of 7.00, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]ethyl]-5-[[2-(1-benzothiophen-3-yl)-9-propan-2-ylpurin-6-yl]amino]-2-(1H-indol-5-yl)pentanoic acid is sourced from PubChem (CID 138541546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).