[(1S)-5-hydroxy-2-adamantyl] 3-[[3-[tert-butyl(methyl)carbamoyl]-2-pyridinyl]amino]pyrrolidine-1-carboxylate

C26H38N4O4 — CID 66884994

About [(1S)-5-hydroxy-2-adamantyl] 3-[[3-[tert-butyl(methyl)carbamoyl]-2-pyridinyl]amino]pyrrolidine-1-carboxylate

[(1S)-5-hydroxy-2-adamantyl] 3-[[3-[tert-butyl(methyl)carbamoyl]-2-pyridinyl]amino]pyrrolidine-1-carboxylate (PubChem CID 66884994) has the molecular formula C26H38N4O4 and a molecular weight of 470.61 g/mol. Its IUPAC name is [(1S)-5-hydroxy-2-adamantyl] 3-[[3-[tert-butyl(methyl)carbamoyl]-2-pyridinyl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: [(1S)-5-hydroxy-2-adamantyl] 3-[[3-[tert-butyl(methyl)carbamoyl]-2-pyridinyl]amino]pyrrolidine-1-carboxylate
• PubChem CID: 66884994
• Molecular Formula: C26H38N4O4
• Molecular Weight: 470.61 g/mol
• Exact Mass: 470.29
• IUPAC Name: [(1S)-5-hydroxy-2-adamantyl] 3-[[3-[tert-butyl(methyl)carbamoyl]-2-pyridinyl]amino]pyrrolidine-1-carboxylate
• SMILES: CN(C(=O)c1cccnc1NC1CCN(C(=O)OC2C3CC4C[C@H]2CC(O)(C4)C3)C1)C(C)(C)C
• InChI: InChI=1S/C26H38N4O4/c1-25(2,3)29(4)23(31)20-6-5-8-27-22(20)28-19-7-9-30(15-19)24(32)34-21-17-10-16-11-18(21)14-26(33,12-16)13-17/h5-6,8,16-19,21,33H,7,9-15H2,1-4H3,(H,27,28)/t16?,17-,18?,19?,21?,26?/m0/s1
• InChIKey: BFZXDSBPFRQFHH-MZOXUFKHSA-N
• XLogP: 3.51
• TPSA: 95.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.61
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(1S)-5-hydroxy-2-adamantyl] 3-[[3-[tert-butyl(methyl)carbamoyl]-2-pyridinyl]amino]pyrrolidine-1-carboxylate?

The IUPAC name of [(1S)-5-hydroxy-2-adamantyl] 3-[[3-[tert-butyl(methyl)carbamoyl]-2-pyridinyl]amino]pyrrolidine-1-carboxylate (CID 66884994) is [(1S)-5-hydroxy-2-adamantyl] 3-[[3-[tert-butyl(methyl)carbamoyl]-2-pyridinyl]amino]pyrrolidine-1-carboxylate.

What is the SMILES notation for [(1S)-5-hydroxy-2-adamantyl] 3-[[3-[tert-butyl(methyl)carbamoyl]-2-pyridinyl]amino]pyrrolidine-1-carboxylate?

The canonical SMILES for [(1S)-5-hydroxy-2-adamantyl] 3-[[3-[tert-butyl(methyl)carbamoyl]-2-pyridinyl]amino]pyrrolidine-1-carboxylate is CN(C(=O)c1cccnc1NC1CCN(C(=O)OC2C3CC4C[C@H]2CC(O)(C4)C3)C1)C(C)(C)C.

What is the InChIKey of [(1S)-5-hydroxy-2-adamantyl] 3-[[3-[tert-butyl(methyl)carbamoyl]-2-pyridinyl]amino]pyrrolidine-1-carboxylate?

The InChIKey is BFZXDSBPFRQFHH-MZOXUFKHSA-N. The full InChI is InChI=1S/C26H38N4O4/c1-25(2,3)29(4)23(31)20-6-5-8-27-22(20)28-19-7-9-30(15-19)24(32)34-21-17-10-16-11-18(21)14-26(33,12-16)13-17/h5-6,8,16-19,21,33H,7,9-15H2,1-4H3,(H,27,28)/t16?,17-,18?,19?,21?,26?/m0/s1.

What are the key properties of [(1S)-5-hydroxy-2-adamantyl] 3-[[3-[tert-butyl(methyl)carbamoyl]-2-pyridinyl]amino]pyrrolidine-1-carboxylate?

[(1S)-5-hydroxy-2-adamantyl] 3-[[3-[tert-butyl(methyl)carbamoyl]-2-pyridinyl]amino]pyrrolidine-1-carboxylate has a molecular weight of 470.61 g/mol, XLogP of 3.51, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-5-hydroxy-2-adamantyl] 3-[[3-[tert-butyl(methyl)carbamoyl]-2-pyridinyl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 66884994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).