[2-[3-[5-[[[(2R)-2-hydroxy-2-(4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)ethyl]amino]methyl]-7,8-dihydro-6H-cyclopenta[g]benzotriazol-1-yl]propyl]-2-azaspiro[3.3]heptan-6-yl] (2R)-2-hydroxy-2-(5-phenylthiophen-2-yl)-2-thiophen-2-ylacetate

C47H51N5O5S2 — CID 169287557

About [2-[3-[5-[[[(2R)-2-hydroxy-2-(4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)ethyl]amino]methyl]-7,8-dihydro-6H-cyclopenta[g]benzotriazol-1-yl]propyl]-2-azaspiro[3.3]heptan-6-yl] (2R)-2-hydroxy-2-(5-phenylthiophen-2-yl)-2-thiophen-2-ylacetate

[2-[3-[5-[[[(2R)-2-hydroxy-2-(4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)ethyl]amino]methyl]-7,8-dihydro-6H-cyclopenta[g]benzotriazol-1-yl]propyl]-2-azaspiro[3.3]heptan-6-yl] (2R)-2-hydroxy-2-(5-phenylthiophen-2-yl)-2-thiophen-2-ylacetate (PubChem CID 169287557) has the molecular formula C47H51N5O5S2 and a molecular weight of 830.09 g/mol. Its IUPAC name is [2-[3-[5-[[[(2R)-2-hydroxy-2-(4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)ethyl]amino]methyl]-7,8-dihydro-6H-cyclopenta[g]benzotriazol-1-yl]propyl]-2-azaspiro[3.3]heptan-6-yl] (2R)-2-hydroxy-2-(5-phenylthiophen-2-yl)-2-thiophen-2-ylacetate.

Molecular Properties

• Compound Name: [2-[3-[5-[[[(2R)-2-hydroxy-2-(4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)ethyl]amino]methyl]-7,8-dihydro-6H-cyclopenta[g]benzotriazol-1-yl]propyl]-2-azaspiro[3.3]heptan-6-yl] (2R)-2-hydroxy-2-(5-phenylthiophen-2-yl)-2-thiophen-2-ylacetate
• PubChem CID: 169287557
• Molecular Formula: C47H51N5O5S2
• Molecular Weight: 830.09 g/mol
• Exact Mass: 829.33
• IUPAC Name: [2-[3-[5-[[[(2R)-2-hydroxy-2-(4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)ethyl]amino]methyl]-7,8-dihydro-6H-cyclopenta[g]benzotriazol-1-yl]propyl]-2-azaspiro[3.3]heptan-6-yl] (2R)-2-hydroxy-2-(5-phenylthiophen-2-yl)-2-thiophen-2-ylacetate
• SMILES: O=C(OC1CC2(C1)CN(CCCn1nnc3cc(CNC[C@H](O)c4ccc(O)c5c4CCCC5)c4c(c31)CCC4)C2)[C@@](O)(c1cccs1)c1ccc(-c2ccccc2)s1
• InChI: InChI=1S/C47H51N5O5S2/c53-39-17-16-36(34-11-4-5-12-35(34)39)40(54)27-48-26-31-23-38-44(37-14-6-13-33(31)37)52(50-49-38)21-8-20-51-28-46(29-51)24-32(25-46)57-45(55)47(56,42-15-7-22-58-42)43-19-18-41(59-43)30-9-2-1-3-10-30/h1-3,7,9-10,15-19,22-23,32,40,48,53-54,56H,4-6,8,11-14,20-21,24-29H2/t40-,47+/m0/s1
• InChIKey: XHLOLMQKOXQTNJ-GQXBNHBTSA-N
• XLogP: 7.45
• TPSA: 132.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	830.09
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of [2-[3-[5-[[[(2R)-2-hydroxy-2-(4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)ethyl]amino]methyl]-7,8-dihydro-6H-cyclopenta[g]benzotriazol-1-yl]propyl]-2-azaspiro[3.3]heptan-6-yl] (2R)-2-hydroxy-2-(5-phenylthiophen-2-yl)-2-thiophen-2-ylacetate?

The IUPAC name of [2-[3-[5-[[[(2R)-2-hydroxy-2-(4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)ethyl]amino]methyl]-7,8-dihydro-6H-cyclopenta[g]benzotriazol-1-yl]propyl]-2-azaspiro[3.3]heptan-6-yl] (2R)-2-hydroxy-2-(5-phenylthiophen-2-yl)-2-thiophen-2-ylacetate (CID 169287557) is [2-[3-[5-[[[(2R)-2-hydroxy-2-(4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)ethyl]amino]methyl]-7,8-dihydro-6H-cyclopenta[g]benzotriazol-1-yl]propyl]-2-azaspiro[3.3]heptan-6-yl] (2R)-2-hydroxy-2-(5-phenylthiophen-2-yl)-2-thiophen-2-ylacetate.

What is the SMILES notation for [2-[3-[5-[[[(2R)-2-hydroxy-2-(4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)ethyl]amino]methyl]-7,8-dihydro-6H-cyclopenta[g]benzotriazol-1-yl]propyl]-2-azaspiro[3.3]heptan-6-yl] (2R)-2-hydroxy-2-(5-phenylthiophen-2-yl)-2-thiophen-2-ylacetate?

The canonical SMILES for [2-[3-[5-[[[(2R)-2-hydroxy-2-(4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)ethyl]amino]methyl]-7,8-dihydro-6H-cyclopenta[g]benzotriazol-1-yl]propyl]-2-azaspiro[3.3]heptan-6-yl] (2R)-2-hydroxy-2-(5-phenylthiophen-2-yl)-2-thiophen-2-ylacetate is O=C(OC1CC2(C1)CN(CCCn1nnc3cc(CNC[C@H](O)c4ccc(O)c5c4CCCC5)c4c(c31)CCC4)C2)[C@@](O)(c1cccs1)c1ccc(-c2ccccc2)s1.

What is the InChIKey of [2-[3-[5-[[[(2R)-2-hydroxy-2-(4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)ethyl]amino]methyl]-7,8-dihydro-6H-cyclopenta[g]benzotriazol-1-yl]propyl]-2-azaspiro[3.3]heptan-6-yl] (2R)-2-hydroxy-2-(5-phenylthiophen-2-yl)-2-thiophen-2-ylacetate?

The InChIKey is XHLOLMQKOXQTNJ-GQXBNHBTSA-N. The full InChI is InChI=1S/C47H51N5O5S2/c53-39-17-16-36(34-11-4-5-12-35(34)39)40(54)27-48-26-31-23-38-44(37-14-6-13-33(31)37)52(50-49-38)21-8-20-51-28-46(29-51)24-32(25-46)57-45(55)47(56,42-15-7-22-58-42)43-19-18-41(59-43)30-9-2-1-3-10-30/h1-3,7,9-10,15-19,22-23,32,40,48,53-54,56H,4-6,8,11-14,20-21,24-29H2/t40-,47+/m0/s1.

What are the key properties of [2-[3-[5-[[[(2R)-2-hydroxy-2-(4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)ethyl]amino]methyl]-7,8-dihydro-6H-cyclopenta[g]benzotriazol-1-yl]propyl]-2-azaspiro[3.3]heptan-6-yl] (2R)-2-hydroxy-2-(5-phenylthiophen-2-yl)-2-thiophen-2-ylacetate?

[2-[3-[5-[[[(2R)-2-hydroxy-2-(4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)ethyl]amino]methyl]-7,8-dihydro-6H-cyclopenta[g]benzotriazol-1-yl]propyl]-2-azaspiro[3.3]heptan-6-yl] (2R)-2-hydroxy-2-(5-phenylthiophen-2-yl)-2-thiophen-2-ylacetate has a molecular weight of 830.09 g/mol, XLogP of 7.45, 14 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3-[5-[[[(2R)-2-hydroxy-2-(4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)ethyl]amino]methyl]-7,8-dihydro-6H-cyclopenta[g]benzotriazol-1-yl]propyl]-2-azaspiro[3.3]heptan-6-yl] (2R)-2-hydroxy-2-(5-phenylthiophen-2-yl)-2-thiophen-2-ylacetate is sourced from PubChem (CID 169287557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).