(2S)-2-[carbamoyl(hexadecyl)amino]-4-methyl-N-octylpentanamide

C31H63N3O2 — CID 135363791

IUPAC(2S)-2-[carbamoyl(hexadecyl)amino]-4-methyl-N-octylpentanamide
SMILESCCCCCCCCCCCCCCCCN(C(N)=O)[C@@H](CC(C)C)C(=O)NCCCCCCCC
InChIInChI=1S/C31H63N3O2/c1-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-34(31(32)36)29(27-28(3)4)30(35)33-25-23-21-12-10-8-6-2/h28-29H,5-27H2,1-4H3,(H2,32,36)(H,33,35)/t29-/m0/s1
InChIKeyXNTAJSXQMHBMMG-LJAQVGFWSA-N
MW509.86 g/mol
LogP8.74
Rot. Bonds26

About (2S)-2-[carbamoyl(hexadecyl)amino]-4-methyl-N-octylpentanamide

(2S)-2-[carbamoyl(hexadecyl)amino]-4-methyl-N-octylpentanamide (PubChem CID 135363791) has the molecular formula C31H63N3O2 and a molecular weight of 509.86 g/mol. Its IUPAC name is (2S)-2-[carbamoyl(hexadecyl)amino]-4-methyl-N-octylpentanamide.

Molecular Properties

Compound Name(2S)-2-[carbamoyl(hexadecyl)amino]-4-methyl-N-octylpentanamide
PubChem CID135363791
Molecular FormulaC31H63N3O2
Molecular Weight509.86 g/mol
Exact Mass509.49
IUPAC Name(2S)-2-[carbamoyl(hexadecyl)amino]-4-methyl-N-octylpentanamide
SMILESCCCCCCCCCCCCCCCCN(C(N)=O)[C@@H](CC(C)C)C(=O)NCCCCCCCC
InChIInChI=1S/C31H63N3O2/c1-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-34(31(32)36)29(27-28(3)4)30(35)33-25-23-21-12-10-8-6-2/h28-29H,5-27H2,1-4H3,(H2,32,36)(H,33,35)/t29-/m0/s1
InChIKeyXNTAJSXQMHBMMG-LJAQVGFWSA-N
XLogP8.74
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds26
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.86
LogP ≤ 58.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[carbamoyl(octadecyl)amino]-5-(diaminomethylideneamino)-N-dodecylpentanamide;hydrochloride
CID 135364251
2-(dimethylamino)-N-octadecylpropanamide
CID 161206779
(2S)-3-amino-N-hexyl-2-methylpropanamide
CID 166872434
(2S,3S)-3-amino-2-hydroxy-N-octylbutanamide
CID 141156692
1-(heptylcarbamoyl)-1-hexyl-3-(7-methyloctyl)urea
CID 123349591
(2S)-2-(2-methylpropyl)-4-(octylcarbamoyl)hexanoic acid
CID 58657978
(2S)-2-amino-4-methylpentanoic acid;N'-hexyloxamide
CID 118123662
N-(2-aminoethyl)-2-(dimethylamino)-4-methylpentanamide
CID 170685872
2-amino-3-hydroxy-N-octylbutanamide
CID 90110768
(2R,3R)-N,N'-dihexyl-2,3-dihydroxybutanediamide
CID 11392932
(2R)-N-dodecyl-2-(2-methylpropyl)-4-oxohenicosanamide
CID 158633377
N-[1-(dodecylamino)-4-methyl-1-oxopentan-2-yl]hexadecanamide
CID 135364087

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[carbamoyl(hexadecyl)amino]-4-methyl-N-octylpentanamide?
The IUPAC name of (2S)-2-[carbamoyl(hexadecyl)amino]-4-methyl-N-octylpentanamide (CID 135363791) is (2S)-2-[carbamoyl(hexadecyl)amino]-4-methyl-N-octylpentanamide.
What is the SMILES notation for (2S)-2-[carbamoyl(hexadecyl)amino]-4-methyl-N-octylpentanamide?
The canonical SMILES for (2S)-2-[carbamoyl(hexadecyl)amino]-4-methyl-N-octylpentanamide is CCCCCCCCCCCCCCCCN(C(N)=O)[C@@H](CC(C)C)C(=O)NCCCCCCCC.
What is the InChIKey of (2S)-2-[carbamoyl(hexadecyl)amino]-4-methyl-N-octylpentanamide?
The InChIKey is XNTAJSXQMHBMMG-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H63N3O2/c1-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-34(31(32)36)29(27-28(3)4)30(35)33-25-23-21-12-10-8-6-2/h28-29H,5-27H2,1-4H3,(H2,32,36)(H,33,35)/t29-/m0/s1.
What are the key properties of (2S)-2-[carbamoyl(hexadecyl)amino]-4-methyl-N-octylpentanamide?
(2S)-2-[carbamoyl(hexadecyl)amino]-4-methyl-N-octylpentanamide has a molecular weight of 509.86 g/mol, XLogP of 8.74, 26 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[carbamoyl(hexadecyl)amino]-4-methyl-N-octylpentanamide is sourced from PubChem (CID 135363791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).