(2R)-2-(octanoylamino)-N-(2-pyridin-3-ylethyl)butanediamide

C19H30N4O3 — CID 162387502

IUPAC(2R)-2-(octanoylamino)-N-(2-pyridin-3-ylethyl)butanediamide
SMILESCCCCCCCC(=O)N[C@H](CC(N)=O)C(=O)NCCc1cccnc1
InChIInChI=1S/C19H30N4O3/c1-2-3-4-5-6-9-18(25)23-16(13-17(20)24)19(26)22-12-10-15-8-7-11-21-14-15/h7-8,11,14,16H,2-6,9-10,12-13H2,1H3,(H2,20,24)(H,22,26)(H,23,25)/t16-/m1/s1
InChIKeyRJQLPTRPFYGENO-MRXNPFEDSA-N
MW362.47 g/mol
LogP1.46
Rot. Bonds13

About (2R)-2-(octanoylamino)-N-(2-pyridin-3-ylethyl)butanediamide

(2R)-2-(octanoylamino)-N-(2-pyridin-3-ylethyl)butanediamide (PubChem CID 162387502) has the molecular formula C19H30N4O3 and a molecular weight of 362.47 g/mol. Its IUPAC name is (2R)-2-(octanoylamino)-N-(2-pyridin-3-ylethyl)butanediamide.

Molecular Properties

Compound Name(2R)-2-(octanoylamino)-N-(2-pyridin-3-ylethyl)butanediamide
PubChem CID162387502
Molecular FormulaC19H30N4O3
Molecular Weight362.47 g/mol
Exact Mass362.23
IUPAC Name(2R)-2-(octanoylamino)-N-(2-pyridin-3-ylethyl)butanediamide
SMILESCCCCCCCC(=O)N[C@H](CC(N)=O)C(=O)NCCc1cccnc1
InChIInChI=1S/C19H30N4O3/c1-2-3-4-5-6-9-18(25)23-16(13-17(20)24)19(26)22-12-10-15-8-7-11-21-14-15/h7-8,11,14,16H,2-6,9-10,12-13H2,1H3,(H2,20,24)(H,22,26)(H,23,25)/t16-/m1/s1
InChIKeyRJQLPTRPFYGENO-MRXNPFEDSA-N
XLogP1.46
TPSA114.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(octanoylamino)-N-(2-phenylethyl)butanediamide
CID 162387333
(2R)-N-[2-(4-methoxyphenyl)ethyl]-2-(octanoylamino)butanediamide
CID 162387401
N-[1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]heptanamide
CID 42701600
4-[[4-amino-2-(dodecanoylamino)-4-oxobutanoyl]amino]butanoic acid
CID 174194142
N-[(2R)-4-amino-4-imino-1-[2-(3-methoxyphenyl)ethylamino]-1-oxobutan-2-yl]octanamide
CID 162387491
(2R)-N-(2-imidazol-1-ylethyl)-2-(octanoylamino)butanediamide
CID 162387908
2-(hexanoylamino)-4-methyl-N-(2-phenylethyl)pentanamide
CID 70967784
7-amino-N-(2-pyridin-3-ylethyl)heptanamide;dihydrochloride
CID 119842426
(2R)-N'-hydroxy-N-[2-(4-hydroxyphenyl)ethyl]-2-(octanoylamino)butanediamide
CID 162387272
benzyl (3S)-3-(hexadecanoylamino)-4-oxo-4-(tetradecylamino)butanoate
CID 148549333
N-[(2S)-1-(dodecylamino)-1-oxo-3-phenylpropan-2-yl]dodecanamide
CID 12049932
(2R)-2-(4-cycloheptylbutanoylamino)-N-(2-phenylethyl)butanediamide
CID 162387399

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(octanoylamino)-N-(2-pyridin-3-ylethyl)butanediamide?
The IUPAC name of (2R)-2-(octanoylamino)-N-(2-pyridin-3-ylethyl)butanediamide (CID 162387502) is (2R)-2-(octanoylamino)-N-(2-pyridin-3-ylethyl)butanediamide.
What is the SMILES notation for (2R)-2-(octanoylamino)-N-(2-pyridin-3-ylethyl)butanediamide?
The canonical SMILES for (2R)-2-(octanoylamino)-N-(2-pyridin-3-ylethyl)butanediamide is CCCCCCCC(=O)N[C@H](CC(N)=O)C(=O)NCCc1cccnc1.
What is the InChIKey of (2R)-2-(octanoylamino)-N-(2-pyridin-3-ylethyl)butanediamide?
The InChIKey is RJQLPTRPFYGENO-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H30N4O3/c1-2-3-4-5-6-9-18(25)23-16(13-17(20)24)19(26)22-12-10-15-8-7-11-21-14-15/h7-8,11,14,16H,2-6,9-10,12-13H2,1H3,(H2,20,24)(H,22,26)(H,23,25)/t16-/m1/s1.
What are the key properties of (2R)-2-(octanoylamino)-N-(2-pyridin-3-ylethyl)butanediamide?
(2R)-2-(octanoylamino)-N-(2-pyridin-3-ylethyl)butanediamide has a molecular weight of 362.47 g/mol, XLogP of 1.46, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(octanoylamino)-N-(2-pyridin-3-ylethyl)butanediamide is sourced from PubChem (CID 162387502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).