N-[3-methyl-1-oxo-1-[[(4S)-2,6,7-trimethyl-5-oxooct-7-en-4-yl]amino]butan-2-yl]hexanamide

C22H40N2O3 — CID 144509201

IUPACN-[3-methyl-1-oxo-1-[[(4S)-2,6,7-trimethyl-5-oxooct-7-en-4-yl]amino]butan-2-yl]hexanamide
SMILESC=C(C)C(C)C(=O)[C@H](CC(C)C)NC(=O)C(NC(=O)CCCCC)C(C)C
InChIInChI=1S/C22H40N2O3/c1-9-10-11-12-19(25)24-20(16(6)7)22(27)23-18(13-14(2)3)21(26)17(8)15(4)5/h14,16-18,20H,4,9-13H2,1-3,5-8H3,(H,23,27)(H,24,25)/t17?,18-,20?/m0/s1
InChIKeyFFQGIMKCNTWDBV-FDYSRKEFSA-N
MW380.57 g/mol
LogP4.02
Rot. Bonds13

About N-[3-methyl-1-oxo-1-[[(4S)-2,6,7-trimethyl-5-oxooct-7-en-4-yl]amino]butan-2-yl]hexanamide

N-[3-methyl-1-oxo-1-[[(4S)-2,6,7-trimethyl-5-oxooct-7-en-4-yl]amino]butan-2-yl]hexanamide (PubChem CID 144509201) has the molecular formula C22H40N2O3 and a molecular weight of 380.57 g/mol. Its IUPAC name is N-[3-methyl-1-oxo-1-[[(4S)-2,6,7-trimethyl-5-oxooct-7-en-4-yl]amino]butan-2-yl]hexanamide.

Molecular Properties

Compound NameN-[3-methyl-1-oxo-1-[[(4S)-2,6,7-trimethyl-5-oxooct-7-en-4-yl]amino]butan-2-yl]hexanamide
PubChem CID144509201
Molecular FormulaC22H40N2O3
Molecular Weight380.57 g/mol
Exact Mass380.30
IUPAC NameN-[3-methyl-1-oxo-1-[[(4S)-2,6,7-trimethyl-5-oxooct-7-en-4-yl]amino]butan-2-yl]hexanamide
SMILESC=C(C)C(C)C(=O)[C@H](CC(C)C)NC(=O)C(NC(=O)CCCCC)C(C)C
InChIInChI=1S/C22H40N2O3/c1-9-10-11-12-19(25)24-20(16(6)7)22(27)23-18(13-14(2)3)21(26)17(8)15(4)5/h14,16-18,20H,4,9-13H2,1-3,5-8H3,(H,23,27)(H,24,25)/t17?,18-,20?/m0/s1
InChIKeyFFQGIMKCNTWDBV-FDYSRKEFSA-N
XLogP4.02
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.57
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]hexanamide
CID 71495651
N-[(2S)-1-[[(2S)-3-acetamido-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide
CID 71495649
N-[(3S)-2-methyl-4-oxopentan-3-yl]decanamide
CID 158440925
N-[3-methyl-1-oxo-1-(2-oxopropylamino)butan-2-yl]heptanamide
CID 171520136
(2S)-2-[[(2S)-2-(hexanoylamino)-3-methylbutanoyl]amino]-N-[(3S,4S)-3-hydroxy-2,6-dimethylheptan-4-yl]-N',N'-dimethylpentanediamide
CID 137350125
(2S)-6-amino-2-[[(2S)-3-methyl-2-(octadecanoylamino)butanoyl]amino]hexanoic acid
CID 175737200
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)-1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl]dodecanamide
CID 15610303
N-[1-(dodecylamino)-4-methyl-1-oxopentan-2-yl]hexadecanamide
CID 135364087

Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-1-oxo-1-[[(4S)-2,6,7-trimethyl-5-oxooct-7-en-4-yl]amino]butan-2-yl]hexanamide?
The IUPAC name of N-[3-methyl-1-oxo-1-[[(4S)-2,6,7-trimethyl-5-oxooct-7-en-4-yl]amino]butan-2-yl]hexanamide (CID 144509201) is N-[3-methyl-1-oxo-1-[[(4S)-2,6,7-trimethyl-5-oxooct-7-en-4-yl]amino]butan-2-yl]hexanamide.
What is the SMILES notation for N-[3-methyl-1-oxo-1-[[(4S)-2,6,7-trimethyl-5-oxooct-7-en-4-yl]amino]butan-2-yl]hexanamide?
The canonical SMILES for N-[3-methyl-1-oxo-1-[[(4S)-2,6,7-trimethyl-5-oxooct-7-en-4-yl]amino]butan-2-yl]hexanamide is C=C(C)C(C)C(=O)[C@H](CC(C)C)NC(=O)C(NC(=O)CCCCC)C(C)C.
What is the InChIKey of N-[3-methyl-1-oxo-1-[[(4S)-2,6,7-trimethyl-5-oxooct-7-en-4-yl]amino]butan-2-yl]hexanamide?
The InChIKey is FFQGIMKCNTWDBV-FDYSRKEFSA-N. The full InChI is InChI=1S/C22H40N2O3/c1-9-10-11-12-19(25)24-20(16(6)7)22(27)23-18(13-14(2)3)21(26)17(8)15(4)5/h14,16-18,20H,4,9-13H2,1-3,5-8H3,(H,23,27)(H,24,25)/t17?,18-,20?/m0/s1.
What are the key properties of N-[3-methyl-1-oxo-1-[[(4S)-2,6,7-trimethyl-5-oxooct-7-en-4-yl]amino]butan-2-yl]hexanamide?
N-[3-methyl-1-oxo-1-[[(4S)-2,6,7-trimethyl-5-oxooct-7-en-4-yl]amino]butan-2-yl]hexanamide has a molecular weight of 380.57 g/mol, XLogP of 4.02, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methyl-1-oxo-1-[[(4S)-2,6,7-trimethyl-5-oxooct-7-en-4-yl]amino]butan-2-yl]hexanamide is sourced from PubChem (CID 144509201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).