[2-(2-bicyclo[2.2.1]heptanyl)-5-methyl-2-adamantyl] 5-(2-methylprop-2-enoylamino)pentanoate

C27H41NO3 — CID 58186245

IUPAC[2-(2-bicyclo[2.2.1]heptanyl)-5-methyl-2-adamantyl] 5-(2-methylprop-2-enoylamino)pentanoate
SMILESC=C(C)C(=O)NCCCCC(=O)OC1(C2CC3CCC2C3)C2CC3CC1CC(C)(C3)C2
InChIInChI=1S/C27H41NO3/c1-17(2)25(30)28-9-5-4-6-24(29)31-27(23-13-18-7-8-20(23)10-18)21-11-19-12-22(27)16-26(3,14-19)15-21/h18-23H,1,4-16H2,2-3H3,(H,28,30)
InChIKeyYKKKSHUCTJIXCH-UHFFFAOYSA-N
MW427.63 g/mol
LogP5.41
Rot. Bonds8

About [2-(2-bicyclo[2.2.1]heptanyl)-5-methyl-2-adamantyl] 5-(2-methylprop-2-enoylamino)pentanoate

[2-(2-bicyclo[2.2.1]heptanyl)-5-methyl-2-adamantyl] 5-(2-methylprop-2-enoylamino)pentanoate (PubChem CID 58186245) has the molecular formula C27H41NO3 and a molecular weight of 427.63 g/mol. Its IUPAC name is [2-(2-bicyclo[2.2.1]heptanyl)-5-methyl-2-adamantyl] 5-(2-methylprop-2-enoylamino)pentanoate.

Molecular Properties

Compound Name[2-(2-bicyclo[2.2.1]heptanyl)-5-methyl-2-adamantyl] 5-(2-methylprop-2-enoylamino)pentanoate
PubChem CID58186245
Molecular FormulaC27H41NO3
Molecular Weight427.63 g/mol
Exact Mass427.31
IUPAC Name[2-(2-bicyclo[2.2.1]heptanyl)-5-methyl-2-adamantyl] 5-(2-methylprop-2-enoylamino)pentanoate
SMILESC=C(C)C(=O)NCCCCC(=O)OC1(C2CC3CCC2C3)C2CC3CC1CC(C)(C3)C2
InChIInChI=1S/C27H41NO3/c1-17(2)25(30)28-9-5-4-6-24(29)31-27(23-13-18-7-8-20(23)10-18)21-11-19-12-22(27)16-26(3,14-19)15-21/h18-23H,1,4-16H2,2-3H3,(H,28,30)
InChIKeyYKKKSHUCTJIXCH-UHFFFAOYSA-N
XLogP5.41
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.63
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(2-bicyclo[2.2.1]heptanyl)-5-methyl-2-adamantyl] 5-(2-methylprop-2-enoylamino)pentanoate?
The IUPAC name of [2-(2-bicyclo[2.2.1]heptanyl)-5-methyl-2-adamantyl] 5-(2-methylprop-2-enoylamino)pentanoate (CID 58186245) is [2-(2-bicyclo[2.2.1]heptanyl)-5-methyl-2-adamantyl] 5-(2-methylprop-2-enoylamino)pentanoate.
What is the SMILES notation for [2-(2-bicyclo[2.2.1]heptanyl)-5-methyl-2-adamantyl] 5-(2-methylprop-2-enoylamino)pentanoate?
The canonical SMILES for [2-(2-bicyclo[2.2.1]heptanyl)-5-methyl-2-adamantyl] 5-(2-methylprop-2-enoylamino)pentanoate is C=C(C)C(=O)NCCCCC(=O)OC1(C2CC3CCC2C3)C2CC3CC1CC(C)(C3)C2.
What is the InChIKey of [2-(2-bicyclo[2.2.1]heptanyl)-5-methyl-2-adamantyl] 5-(2-methylprop-2-enoylamino)pentanoate?
The InChIKey is YKKKSHUCTJIXCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41NO3/c1-17(2)25(30)28-9-5-4-6-24(29)31-27(23-13-18-7-8-20(23)10-18)21-11-19-12-22(27)16-26(3,14-19)15-21/h18-23H,1,4-16H2,2-3H3,(H,28,30).
What are the key properties of [2-(2-bicyclo[2.2.1]heptanyl)-5-methyl-2-adamantyl] 5-(2-methylprop-2-enoylamino)pentanoate?
[2-(2-bicyclo[2.2.1]heptanyl)-5-methyl-2-adamantyl] 5-(2-methylprop-2-enoylamino)pentanoate has a molecular weight of 427.63 g/mol, XLogP of 5.41, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bicyclo[2.2.1]heptanyl)-5-methyl-2-adamantyl] 5-(2-methylprop-2-enoylamino)pentanoate is sourced from PubChem (CID 58186245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).