butyl (2S,4R)-1-[(2S)-2-(1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-hydroxypyrrolidine-2-carboxylate

C26H42N2O6 — CID 176629104

IUPACbutyl (2S,4R)-1-[(2S)-2-(1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-hydroxypyrrolidine-2-carboxylate
SMILESCCCCOC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H42N2O6/c1-5-6-7-33-23(31)20-11-19(29)15-28(20)22(30)21(27-24(32)34-25(2,3)4)26-12-16-8-17(13-26)10-18(9-16)14-26/h16-21,29H,5-15H2,1-4H3,(H,27,32)/t16?,17?,18?,19-,20+,21-,26?/m1/s1
InChIKeyRKTLJEXQIMIOLN-PUJIFFIUSA-N
MW478.63 g/mol
LogP3.40
Rot. Bonds7

About butyl (2S,4R)-1-[(2S)-2-(1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-hydroxypyrrolidine-2-carboxylate

butyl (2S,4R)-1-[(2S)-2-(1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 176629104) has the molecular formula C26H42N2O6 and a molecular weight of 478.63 g/mol. Its IUPAC name is butyl (2S,4R)-1-[(2S)-2-(1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebutyl (2S,4R)-1-[(2S)-2-(1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-hydroxypyrrolidine-2-carboxylate
PubChem CID176629104
Molecular FormulaC26H42N2O6
Molecular Weight478.63 g/mol
Exact Mass478.30
IUPAC Namebutyl (2S,4R)-1-[(2S)-2-(1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-hydroxypyrrolidine-2-carboxylate
SMILESCCCCOC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H42N2O6/c1-5-6-7-33-23(31)20-11-19(29)15-28(20)22(30)21(27-24(32)34-25(2,3)4)26-12-16-8-17(13-26)10-18(9-16)14-26/h16-21,29H,5-15H2,1-4H3,(H,27,32)/t16?,17?,18?,19-,20+,21-,26?/m1/s1
InChIKeyRKTLJEXQIMIOLN-PUJIFFIUSA-N
XLogP3.40
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.63
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl (2S,4R)-1-[(2S)-2-(1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of butyl (2S,4R)-1-[(2S)-2-(1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-hydroxypyrrolidine-2-carboxylate (CID 176629104) is butyl (2S,4R)-1-[(2S)-2-(1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for butyl (2S,4R)-1-[(2S)-2-(1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for butyl (2S,4R)-1-[(2S)-2-(1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-hydroxypyrrolidine-2-carboxylate is CCCCOC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of butyl (2S,4R)-1-[(2S)-2-(1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is RKTLJEXQIMIOLN-PUJIFFIUSA-N. The full InChI is InChI=1S/C26H42N2O6/c1-5-6-7-33-23(31)20-11-19(29)15-28(20)22(30)21(27-24(32)34-25(2,3)4)26-12-16-8-17(13-26)10-18(9-16)14-26/h16-21,29H,5-15H2,1-4H3,(H,27,32)/t16?,17?,18?,19-,20+,21-,26?/m1/s1.
What are the key properties of butyl (2S,4R)-1-[(2S)-2-(1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-hydroxypyrrolidine-2-carboxylate?
butyl (2S,4R)-1-[(2S)-2-(1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 478.63 g/mol, XLogP of 3.40, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2S,4R)-1-[(2S)-2-(1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 176629104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).