N-[2-[[(3S)-5-methyl-1-(2-methylcyclobutyl)-2-oxohexan-3-yl]amino]-2-oxoethyl]hexadecanamide

C30H56N2O3 — CID 143986719

IUPACN-[2-[[(3S)-5-methyl-1-(2-methylcyclobutyl)-2-oxohexan-3-yl]amino]-2-oxoethyl]hexadecanamide
SMILESCCCCCCCCCCCCCCCC(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)CC1CCC1C
InChIInChI=1S/C30H56N2O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29(34)31-23-30(35)32-27(21-24(2)3)28(33)22-26-20-19-25(26)4/h24-27H,5-23H2,1-4H3,(H,31,34)(H,32,35)/t25?,26?,27-/m0/s1
InChIKeyIRFYDLIMUNZOGV-RCSZBHJWSA-N
MW492.79 g/mol
LogP7.12
Rot. Bonds22

About N-[2-[[(3S)-5-methyl-1-(2-methylcyclobutyl)-2-oxohexan-3-yl]amino]-2-oxoethyl]hexadecanamide

N-[2-[[(3S)-5-methyl-1-(2-methylcyclobutyl)-2-oxohexan-3-yl]amino]-2-oxoethyl]hexadecanamide (PubChem CID 143986719) has the molecular formula C30H56N2O3 and a molecular weight of 492.79 g/mol. Its IUPAC name is N-[2-[[(3S)-5-methyl-1-(2-methylcyclobutyl)-2-oxohexan-3-yl]amino]-2-oxoethyl]hexadecanamide.

Molecular Properties

Compound NameN-[2-[[(3S)-5-methyl-1-(2-methylcyclobutyl)-2-oxohexan-3-yl]amino]-2-oxoethyl]hexadecanamide
PubChem CID143986719
Molecular FormulaC30H56N2O3
Molecular Weight492.79 g/mol
Exact Mass492.43
IUPAC NameN-[2-[[(3S)-5-methyl-1-(2-methylcyclobutyl)-2-oxohexan-3-yl]amino]-2-oxoethyl]hexadecanamide
SMILESCCCCCCCCCCCCCCCC(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)CC1CCC1C
InChIInChI=1S/C30H56N2O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29(34)31-23-30(35)32-27(21-24(2)3)28(33)22-26-20-19-25(26)4/h24-27H,5-23H2,1-4H3,(H,31,34)(H,32,35)/t25?,26?,27-/m0/s1
InChIKeyIRFYDLIMUNZOGV-RCSZBHJWSA-N
XLogP7.12
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.79
LogP ≤ 57.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[2-[[(3S)-5-methyl-1-(2-methylcyclobutyl)-2-oxohexan-3-yl]amino]-2-oxoethyl]hexadecanamide with MolForge

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Related Compounds

N-[(2S)-1-(butylamino)-4-methyl-1-oxopentan-2-yl]dodecanamide
CID 101082096
(2S)-4-methyl-2-(octanoylamino)pentanoic acid
CID 15021466
(2S)-4-methyl-2-(tetracosanoylamino)pentanoic acid
CID 171116901
(2S)-4-methyl-2-(pentadecanoylamino)pentanoic acid
CID 54331833
N-[(2S)-4-methyl-1-(octylamino)-1-oxopentan-2-yl]octadecanamide
CID 135364151
N-[1-(dodecylamino)-4-methyl-1-oxopentan-2-yl]docosanamide
CID 135364067
N-[(2S)-1-(dodecylamino)-4-methyl-1-oxopentan-2-yl]hexadecanamide
CID 135364086
N-[1-(dodecylamino)-4-methyl-1-oxopentan-2-yl]hexadecanamide
CID 135364087
2-[[(2S)-4-methyl-2-(undecanoylamino)pentanoyl]amino]acetic acid
CID 101117017
methyl 4-methyl-2-(tridecanoylamino)pentanoate
CID 19368983
(2S)-2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]-4-methylpentanoic acid
CID 171116894
tert-butyl (2S)-2-(hexadecanoylamino)-4-methylpentanoate
CID 129080018

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(3S)-5-methyl-1-(2-methylcyclobutyl)-2-oxohexan-3-yl]amino]-2-oxoethyl]hexadecanamide?
The IUPAC name of N-[2-[[(3S)-5-methyl-1-(2-methylcyclobutyl)-2-oxohexan-3-yl]amino]-2-oxoethyl]hexadecanamide (CID 143986719) is N-[2-[[(3S)-5-methyl-1-(2-methylcyclobutyl)-2-oxohexan-3-yl]amino]-2-oxoethyl]hexadecanamide.
What is the SMILES notation for N-[2-[[(3S)-5-methyl-1-(2-methylcyclobutyl)-2-oxohexan-3-yl]amino]-2-oxoethyl]hexadecanamide?
The canonical SMILES for N-[2-[[(3S)-5-methyl-1-(2-methylcyclobutyl)-2-oxohexan-3-yl]amino]-2-oxoethyl]hexadecanamide is CCCCCCCCCCCCCCCC(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)CC1CCC1C.
What is the InChIKey of N-[2-[[(3S)-5-methyl-1-(2-methylcyclobutyl)-2-oxohexan-3-yl]amino]-2-oxoethyl]hexadecanamide?
The InChIKey is IRFYDLIMUNZOGV-RCSZBHJWSA-N. The full InChI is InChI=1S/C30H56N2O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29(34)31-23-30(35)32-27(21-24(2)3)28(33)22-26-20-19-25(26)4/h24-27H,5-23H2,1-4H3,(H,31,34)(H,32,35)/t25?,26?,27-/m0/s1.
What are the key properties of N-[2-[[(3S)-5-methyl-1-(2-methylcyclobutyl)-2-oxohexan-3-yl]amino]-2-oxoethyl]hexadecanamide?
N-[2-[[(3S)-5-methyl-1-(2-methylcyclobutyl)-2-oxohexan-3-yl]amino]-2-oxoethyl]hexadecanamide has a molecular weight of 492.79 g/mol, XLogP of 7.12, 22 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(3S)-5-methyl-1-(2-methylcyclobutyl)-2-oxohexan-3-yl]amino]-2-oxoethyl]hexadecanamide is sourced from PubChem (CID 143986719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).