3-[8-[2-[[(2S)-2,3-dihydroxypropanoyl]-[(3-hydroxy-1-adamantyl)methyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide

C30H43N3O5 — CID 67184126

About 3-[8-[2-[[(2S)-2,3-dihydroxypropanoyl]-[(3-hydroxy-1-adamantyl)methyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide

3-[8-[2-[[(2S)-2,3-dihydroxypropanoyl]-[(3-hydroxy-1-adamantyl)methyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide (PubChem CID 67184126) has the molecular formula C30H43N3O5 and a molecular weight of 525.69 g/mol. Its IUPAC name is 3-[8-[2-[[(2S)-2,3-dihydroxypropanoyl]-[(3-hydroxy-1-adamantyl)methyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide.

Molecular Properties

• Compound Name: 3-[8-[2-[[(2S)-2,3-dihydroxypropanoyl]-[(3-hydroxy-1-adamantyl)methyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
• PubChem CID: 67184126
• Molecular Formula: C30H43N3O5
• Molecular Weight: 525.69 g/mol
• Exact Mass: 525.32
• IUPAC Name: 3-[8-[2-[[(2S)-2,3-dihydroxypropanoyl]-[(3-hydroxy-1-adamantyl)methyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
• SMILES: NC(=O)c1cccc(C2CC3CCC(C2)N3CCN(CC23CC4CC(CC(O)(C4)C2)C3)C(=O)[C@@H](O)CO)c1
• InChI: InChI=1S/C30H43N3O5/c31-27(36)22-3-1-2-21(9-22)23-10-24-4-5-25(11-23)33(24)7-6-32(28(37)26(35)16-34)18-29-12-19-8-20(13-29)15-30(38,14-19)17-29/h1-3,9,19-20,23-26,34-35,38H,4-8,10-18H2,(H2,31,36)/t19?,20?,23?,24?,25?,26-,29?,30?/m0/s1
• InChIKey: DEQAWHWNIMODBM-CIODTXJJSA-N
• XLogP: 2.01
• TPSA: 127.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.69
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[8-[2-[[(2S)-2,3-dihydroxypropanoyl]-[(3-hydroxy-1-adamantyl)methyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?

The IUPAC name of 3-[8-[2-[[(2S)-2,3-dihydroxypropanoyl]-[(3-hydroxy-1-adamantyl)methyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide (CID 67184126) is 3-[8-[2-[[(2S)-2,3-dihydroxypropanoyl]-[(3-hydroxy-1-adamantyl)methyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide.

What is the SMILES notation for 3-[8-[2-[[(2S)-2,3-dihydroxypropanoyl]-[(3-hydroxy-1-adamantyl)methyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?

The canonical SMILES for 3-[8-[2-[[(2S)-2,3-dihydroxypropanoyl]-[(3-hydroxy-1-adamantyl)methyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide is NC(=O)c1cccc(C2CC3CCC(C2)N3CCN(CC23CC4CC(CC(O)(C4)C2)C3)C(=O)[C@@H](O)CO)c1.

What is the InChIKey of 3-[8-[2-[[(2S)-2,3-dihydroxypropanoyl]-[(3-hydroxy-1-adamantyl)methyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?

The InChIKey is DEQAWHWNIMODBM-CIODTXJJSA-N. The full InChI is InChI=1S/C30H43N3O5/c31-27(36)22-3-1-2-21(9-22)23-10-24-4-5-25(11-23)33(24)7-6-32(28(37)26(35)16-34)18-29-12-19-8-20(13-29)15-30(38,14-19)17-29/h1-3,9,19-20,23-26,34-35,38H,4-8,10-18H2,(H2,31,36)/t19?,20?,23?,24?,25?,26-,29?,30?/m0/s1.

What are the key properties of 3-[8-[2-[[(2S)-2,3-dihydroxypropanoyl]-[(3-hydroxy-1-adamantyl)methyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?

3-[8-[2-[[(2S)-2,3-dihydroxypropanoyl]-[(3-hydroxy-1-adamantyl)methyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide has a molecular weight of 525.69 g/mol, XLogP of 2.01, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[8-[2-[[(2S)-2,3-dihydroxypropanoyl]-[(3-hydroxy-1-adamantyl)methyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide is sourced from PubChem (CID 67184126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).