octyl (3S)-2-[(2S)-2-[[(2S)-1-amino-1-oxopentan-2-yl]amino]propanoyl]-2-azabicyclo[2.2.2]octane-3-carboxylate

C24H43N3O4 — CID 54033987

IUPACoctyl (3S)-2-[(2S)-2-[[(2S)-1-amino-1-oxopentan-2-yl]amino]propanoyl]-2-azabicyclo[2.2.2]octane-3-carboxylate
SMILESCCCCCCCCOC(=O)[C@@H]1C2CCC(CC2)N1C(=O)[C@H](C)N[C@@H](CCC)C(N)=O
InChIInChI=1S/C24H43N3O4/c1-4-6-7-8-9-10-16-31-24(30)21-18-12-14-19(15-13-18)27(21)23(29)17(3)26-20(11-5-2)22(25)28/h17-21,26H,4-16H2,1-3H3,(H2,25,28)/t17-,18?,19?,20-,21-/m0/s1
InChIKeyLHPSWGJDNPKSLL-WMCAYINRSA-N
MW437.63 g/mol
LogP3.29
Rot. Bonds14

About octyl (3S)-2-[(2S)-2-[[(2S)-1-amino-1-oxopentan-2-yl]amino]propanoyl]-2-azabicyclo[2.2.2]octane-3-carboxylate

octyl (3S)-2-[(2S)-2-[[(2S)-1-amino-1-oxopentan-2-yl]amino]propanoyl]-2-azabicyclo[2.2.2]octane-3-carboxylate (PubChem CID 54033987) has the molecular formula C24H43N3O4 and a molecular weight of 437.63 g/mol. Its IUPAC name is octyl (3S)-2-[(2S)-2-[[(2S)-1-amino-1-oxopentan-2-yl]amino]propanoyl]-2-azabicyclo[2.2.2]octane-3-carboxylate.

Molecular Properties

Compound Nameoctyl (3S)-2-[(2S)-2-[[(2S)-1-amino-1-oxopentan-2-yl]amino]propanoyl]-2-azabicyclo[2.2.2]octane-3-carboxylate
PubChem CID54033987
Molecular FormulaC24H43N3O4
Molecular Weight437.63 g/mol
Exact Mass437.33
IUPAC Nameoctyl (3S)-2-[(2S)-2-[[(2S)-1-amino-1-oxopentan-2-yl]amino]propanoyl]-2-azabicyclo[2.2.2]octane-3-carboxylate
SMILESCCCCCCCCOC(=O)[C@@H]1C2CCC(CC2)N1C(=O)[C@H](C)N[C@@H](CCC)C(N)=O
InChIInChI=1S/C24H43N3O4/c1-4-6-7-8-9-10-16-31-24(30)21-18-12-14-19(15-13-18)27(21)23(29)17(3)26-20(11-5-2)22(25)28/h17-21,26H,4-16H2,1-3H3,(H2,25,28)/t17-,18?,19?,20-,21-/m0/s1
InChIKeyLHPSWGJDNPKSLL-WMCAYINRSA-N
XLogP3.29
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.63
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze octyl (3S)-2-[(2S)-2-[[(2S)-1-amino-1-oxopentan-2-yl]amino]propanoyl]-2-azabicyclo[2.2.2]octane-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of octyl (3S)-2-[(2S)-2-[[(2S)-1-amino-1-oxopentan-2-yl]amino]propanoyl]-2-azabicyclo[2.2.2]octane-3-carboxylate?
The IUPAC name of octyl (3S)-2-[(2S)-2-[[(2S)-1-amino-1-oxopentan-2-yl]amino]propanoyl]-2-azabicyclo[2.2.2]octane-3-carboxylate (CID 54033987) is octyl (3S)-2-[(2S)-2-[[(2S)-1-amino-1-oxopentan-2-yl]amino]propanoyl]-2-azabicyclo[2.2.2]octane-3-carboxylate.
What is the SMILES notation for octyl (3S)-2-[(2S)-2-[[(2S)-1-amino-1-oxopentan-2-yl]amino]propanoyl]-2-azabicyclo[2.2.2]octane-3-carboxylate?
The canonical SMILES for octyl (3S)-2-[(2S)-2-[[(2S)-1-amino-1-oxopentan-2-yl]amino]propanoyl]-2-azabicyclo[2.2.2]octane-3-carboxylate is CCCCCCCCOC(=O)[C@@H]1C2CCC(CC2)N1C(=O)[C@H](C)N[C@@H](CCC)C(N)=O.
What is the InChIKey of octyl (3S)-2-[(2S)-2-[[(2S)-1-amino-1-oxopentan-2-yl]amino]propanoyl]-2-azabicyclo[2.2.2]octane-3-carboxylate?
The InChIKey is LHPSWGJDNPKSLL-WMCAYINRSA-N. The full InChI is InChI=1S/C24H43N3O4/c1-4-6-7-8-9-10-16-31-24(30)21-18-12-14-19(15-13-18)27(21)23(29)17(3)26-20(11-5-2)22(25)28/h17-21,26H,4-16H2,1-3H3,(H2,25,28)/t17-,18?,19?,20-,21-/m0/s1.
What are the key properties of octyl (3S)-2-[(2S)-2-[[(2S)-1-amino-1-oxopentan-2-yl]amino]propanoyl]-2-azabicyclo[2.2.2]octane-3-carboxylate?
octyl (3S)-2-[(2S)-2-[[(2S)-1-amino-1-oxopentan-2-yl]amino]propanoyl]-2-azabicyclo[2.2.2]octane-3-carboxylate has a molecular weight of 437.63 g/mol, XLogP of 3.29, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for octyl (3S)-2-[(2S)-2-[[(2S)-1-amino-1-oxopentan-2-yl]amino]propanoyl]-2-azabicyclo[2.2.2]octane-3-carboxylate is sourced from PubChem (CID 54033987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).