5-amino-6-[[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-6-oxohexanoic acid

C25H38N4O4 — CID 170355190

IUPAC5-amino-6-[[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-6-oxohexanoic acid
SMILESCCCCCCCCCCc1ccc(-c2noc(CNC(=O)C(N)CCCC(=O)O)n2)cc1
InChIInChI=1S/C25H38N4O4/c1-2-3-4-5-6-7-8-9-11-19-14-16-20(17-15-19)24-28-22(33-29-24)18-27-25(32)21(26)12-10-13-23(30)31/h14-17,21H,2-13,18,26H2,1H3,(H,27,32)(H,30,31)
InChIKeyDEWTXCUCXGICHN-UHFFFAOYSA-N
MW458.60 g/mol
LogP4.62
Rot. Bonds17

About 5-amino-6-[[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-6-oxohexanoic acid

5-amino-6-[[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-6-oxohexanoic acid (PubChem CID 170355190) has the molecular formula C25H38N4O4 and a molecular weight of 458.60 g/mol. Its IUPAC name is 5-amino-6-[[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-6-oxohexanoic acid.

Molecular Properties

Compound Name5-amino-6-[[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-6-oxohexanoic acid
PubChem CID170355190
Molecular FormulaC25H38N4O4
Molecular Weight458.60 g/mol
Exact Mass458.29
IUPAC Name5-amino-6-[[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-6-oxohexanoic acid
SMILESCCCCCCCCCCc1ccc(-c2noc(CNC(=O)C(N)CCCC(=O)O)n2)cc1
InChIInChI=1S/C25H38N4O4/c1-2-3-4-5-6-7-8-9-11-19-14-16-20(17-15-19)24-28-22(33-29-24)18-27-25(32)21(26)12-10-13-23(30)31/h14-17,21H,2-13,18,26H2,1H3,(H,27,32)(H,30,31)
InChIKeyDEWTXCUCXGICHN-UHFFFAOYSA-N
XLogP4.62
TPSA131.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.60
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-N-[[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-hydroxypropanamide
CID 170355360
(2S)-2-amino-N-[[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-methylbutanamide;hydrochloride
CID 170355390
2-amino-N-[[4-(5-heptyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-4-hydroxybutanamide
CID 66988783
[(2S)-1-[[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-4-methyl-1-oxopentan-2-yl]carbamic acid
CID 170355423
tert-butyl N-[4-[[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-4-oxobutyl]carbamate
CID 170422176
(2S,4R)-2-[[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid
CID 170355370
(2S,3S)-N-[[3-(4-heptylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-hydroxypyrrolidine-2-carboxamide
CID 45256740
N-[[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-piperazin-1-ylacetamide;hydrochloride
CID 170355306
N-[[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]methyl]azepane-2-carboxamide;hydrochloride
CID 170355364
2-amino-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]propanamide
CID 83624712
(3R)-N-[[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide;hydrochloride
CID 170355224
1-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]-N-methylmethanamine;(2R)-2-ethyl-5-methylheptanal
CID 162755663

Frequently Asked Questions

What is the IUPAC name of 5-amino-6-[[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-6-oxohexanoic acid?
The IUPAC name of 5-amino-6-[[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-6-oxohexanoic acid (CID 170355190) is 5-amino-6-[[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-6-oxohexanoic acid.
What is the SMILES notation for 5-amino-6-[[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-6-oxohexanoic acid?
The canonical SMILES for 5-amino-6-[[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-6-oxohexanoic acid is CCCCCCCCCCc1ccc(-c2noc(CNC(=O)C(N)CCCC(=O)O)n2)cc1.
What is the InChIKey of 5-amino-6-[[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-6-oxohexanoic acid?
The InChIKey is DEWTXCUCXGICHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N4O4/c1-2-3-4-5-6-7-8-9-11-19-14-16-20(17-15-19)24-28-22(33-29-24)18-27-25(32)21(26)12-10-13-23(30)31/h14-17,21H,2-13,18,26H2,1H3,(H,27,32)(H,30,31).
What are the key properties of 5-amino-6-[[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-6-oxohexanoic acid?
5-amino-6-[[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-6-oxohexanoic acid has a molecular weight of 458.60 g/mol, XLogP of 4.62, 17 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-6-[[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-6-oxohexanoic acid is sourced from PubChem (CID 170355190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).