butyl (2S)-2-[[(1S)-3-amino-3-oxo-1-(3-piperidin-1-yl-1,2,4-oxadiazol-5-yl)propyl]carbamoylamino]-3-butoxybutanoate

C23H40N6O6 — CID 122541392

IUPACbutyl (2S)-2-[[(1S)-3-amino-3-oxo-1-(3-piperidin-1-yl-1,2,4-oxadiazol-5-yl)propyl]carbamoylamino]-3-butoxybutanoate
SMILESCCCCOC(=O)[C@@H](NC(=O)N[C@@H](CC(N)=O)c1nc(N2CCCCC2)no1)C(C)OCCCC
InChIInChI=1S/C23H40N6O6/c1-4-6-13-33-16(3)19(21(31)34-14-7-5-2)26-23(32)25-17(15-18(24)30)20-27-22(28-35-20)29-11-9-8-10-12-29/h16-17,19H,4-15H2,1-3H3,(H2,24,30)(H2,25,26,32)/t16?,17-,19-/m0/s1
InChIKeyOYIRYQFOOPNGLI-SJQFFEKCSA-N
MW496.61 g/mol
LogP2.19
Rot. Bonds15

About butyl (2S)-2-[[(1S)-3-amino-3-oxo-1-(3-piperidin-1-yl-1,2,4-oxadiazol-5-yl)propyl]carbamoylamino]-3-butoxybutanoate

butyl (2S)-2-[[(1S)-3-amino-3-oxo-1-(3-piperidin-1-yl-1,2,4-oxadiazol-5-yl)propyl]carbamoylamino]-3-butoxybutanoate (PubChem CID 122541392) has the molecular formula C23H40N6O6 and a molecular weight of 496.61 g/mol. Its IUPAC name is butyl (2S)-2-[[(1S)-3-amino-3-oxo-1-(3-piperidin-1-yl-1,2,4-oxadiazol-5-yl)propyl]carbamoylamino]-3-butoxybutanoate.

Molecular Properties

Compound Namebutyl (2S)-2-[[(1S)-3-amino-3-oxo-1-(3-piperidin-1-yl-1,2,4-oxadiazol-5-yl)propyl]carbamoylamino]-3-butoxybutanoate
PubChem CID122541392
Molecular FormulaC23H40N6O6
Molecular Weight496.61 g/mol
Exact Mass496.30
IUPAC Namebutyl (2S)-2-[[(1S)-3-amino-3-oxo-1-(3-piperidin-1-yl-1,2,4-oxadiazol-5-yl)propyl]carbamoylamino]-3-butoxybutanoate
SMILESCCCCOC(=O)[C@@H](NC(=O)N[C@@H](CC(N)=O)c1nc(N2CCCCC2)no1)C(C)OCCCC
InChIInChI=1S/C23H40N6O6/c1-4-6-13-33-16(3)19(21(31)34-14-7-5-2)26-23(32)25-17(15-18(24)30)20-27-22(28-35-20)29-11-9-8-10-12-29/h16-17,19H,4-15H2,1-3H3,(H2,24,30)(H2,25,26,32)/t16?,17-,19-/m0/s1
InChIKeyOYIRYQFOOPNGLI-SJQFFEKCSA-N
XLogP2.19
TPSA161.91 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.61
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze butyl (2S)-2-[[(1S)-3-amino-3-oxo-1-(3-piperidin-1-yl-1,2,4-oxadiazol-5-yl)propyl]carbamoylamino]-3-butoxybutanoate with MolForge

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Launch Full Analysis

Related Compounds

2-[[(1S)-3-amino-1-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid
CID 134256204
2-[[(1S)-3-amino-1-[5-(azepan-1-yl)-1,3,4-oxadiazol-2-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid
CID 134255549
2-[[(1S)-3-amino-1-[3-[(1S)-1-aminoethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid
CID 134260286
2-[[(1S)-3-amino-1-[3-(1-amino-2-methylbutyl)-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid
CID 134260316
(1R)-1-(3-piperidin-1-yl-1,2,4-oxadiazol-5-yl)butan-1-amine
CID 107565626
3-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)butan-2-one
CID 116808746
(1R)-1-(3-piperidin-1-yl-1,2,4-oxadiazol-5-yl)propan-1-amine
CID 104915584
3-(3-piperidin-1-yl-1,2,4-oxadiazol-5-yl)pentan-2-amine
CID 116809180
1-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-2-methoxyethanamine
CID 116807974
(1R)-1-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)butan-1-amine
CID 107565624
(2R,3R)-2-[[(1S)-3-amino-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid
CID 155529077
N-ethyl-2-(3-piperidin-1-yl-1,2,4-oxadiazol-5-yl)propan-1-amine
CID 116807179

Frequently Asked Questions

What is the IUPAC name of butyl (2S)-2-[[(1S)-3-amino-3-oxo-1-(3-piperidin-1-yl-1,2,4-oxadiazol-5-yl)propyl]carbamoylamino]-3-butoxybutanoate?
The IUPAC name of butyl (2S)-2-[[(1S)-3-amino-3-oxo-1-(3-piperidin-1-yl-1,2,4-oxadiazol-5-yl)propyl]carbamoylamino]-3-butoxybutanoate (CID 122541392) is butyl (2S)-2-[[(1S)-3-amino-3-oxo-1-(3-piperidin-1-yl-1,2,4-oxadiazol-5-yl)propyl]carbamoylamino]-3-butoxybutanoate.
What is the SMILES notation for butyl (2S)-2-[[(1S)-3-amino-3-oxo-1-(3-piperidin-1-yl-1,2,4-oxadiazol-5-yl)propyl]carbamoylamino]-3-butoxybutanoate?
The canonical SMILES for butyl (2S)-2-[[(1S)-3-amino-3-oxo-1-(3-piperidin-1-yl-1,2,4-oxadiazol-5-yl)propyl]carbamoylamino]-3-butoxybutanoate is CCCCOC(=O)[C@@H](NC(=O)N[C@@H](CC(N)=O)c1nc(N2CCCCC2)no1)C(C)OCCCC.
What is the InChIKey of butyl (2S)-2-[[(1S)-3-amino-3-oxo-1-(3-piperidin-1-yl-1,2,4-oxadiazol-5-yl)propyl]carbamoylamino]-3-butoxybutanoate?
The InChIKey is OYIRYQFOOPNGLI-SJQFFEKCSA-N. The full InChI is InChI=1S/C23H40N6O6/c1-4-6-13-33-16(3)19(21(31)34-14-7-5-2)26-23(32)25-17(15-18(24)30)20-27-22(28-35-20)29-11-9-8-10-12-29/h16-17,19H,4-15H2,1-3H3,(H2,24,30)(H2,25,26,32)/t16?,17-,19-/m0/s1.
What are the key properties of butyl (2S)-2-[[(1S)-3-amino-3-oxo-1-(3-piperidin-1-yl-1,2,4-oxadiazol-5-yl)propyl]carbamoylamino]-3-butoxybutanoate?
butyl (2S)-2-[[(1S)-3-amino-3-oxo-1-(3-piperidin-1-yl-1,2,4-oxadiazol-5-yl)propyl]carbamoylamino]-3-butoxybutanoate has a molecular weight of 496.61 g/mol, XLogP of 2.19, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2S)-2-[[(1S)-3-amino-3-oxo-1-(3-piperidin-1-yl-1,2,4-oxadiazol-5-yl)propyl]carbamoylamino]-3-butoxybutanoate is sourced from PubChem (CID 122541392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).