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

C24H50N2O3 — CID 144509229

IUPACethane;N-[(2R)-3-methyl-1-oxo-1-[[(4S)-2,6,7-trimethyl-5-oxooct-7-en-4-yl]amino]butan-2-yl]hexanamide;molecular hydrogen
SMILESC=C(C)C(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](NC(=O)CCCCC)C(C)C.CC.[H][H].[H][H]
InChIInChI=1S/C22H40N2O3.C2H6.2H2/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;1-2;;/h14,16-18,20H,4,9-13H2,1-3,5-8H3,(H,23,27)(H,24,25);1-2H3;2*1H/t17?,18-,20+;;;/m0.../s1
InChIKeyDJXNGHTWFPLBDY-YORHEKACSA-N
MW414.68 g/mol
LogP5.54
Rot. Bonds13

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

ethane;N-[(2R)-3-methyl-1-oxo-1-[[(4S)-2,6,7-trimethyl-5-oxooct-7-en-4-yl]amino]butan-2-yl]hexanamide;molecular hydrogen (PubChem CID 144509229) has the molecular formula C24H50N2O3 and a molecular weight of 414.68 g/mol. Its IUPAC name is ethane;N-[(2R)-3-methyl-1-oxo-1-[[(4S)-2,6,7-trimethyl-5-oxooct-7-en-4-yl]amino]butan-2-yl]hexanamide;molecular hydrogen.

Molecular Properties

Compound Nameethane;N-[(2R)-3-methyl-1-oxo-1-[[(4S)-2,6,7-trimethyl-5-oxooct-7-en-4-yl]amino]butan-2-yl]hexanamide;molecular hydrogen
PubChem CID144509229
Molecular FormulaC24H50N2O3
Molecular Weight414.68 g/mol
Exact Mass414.38
IUPAC Nameethane;N-[(2R)-3-methyl-1-oxo-1-[[(4S)-2,6,7-trimethyl-5-oxooct-7-en-4-yl]amino]butan-2-yl]hexanamide;molecular hydrogen
SMILESC=C(C)C(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](NC(=O)CCCCC)C(C)C.CC.[H][H].[H][H]
InChIInChI=1S/C22H40N2O3.C2H6.2H2/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;1-2;;/h14,16-18,20H,4,9-13H2,1-3,5-8H3,(H,23,27)(H,24,25);1-2H3;2*1H/t17?,18-,20+;;;/m0.../s1
InChIKeyDJXNGHTWFPLBDY-YORHEKACSA-N
XLogP5.54
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.68
LogP ≤ 55.54
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'}

Analyze ethane;N-[(2R)-3-methyl-1-oxo-1-[[(4S)-2,6,7-trimethyl-5-oxooct-7-en-4-yl]amino]butan-2-yl]hexanamide;molecular hydrogen with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;N-[(2R)-3-methyl-1-oxo-1-[[(4S)-2,6,7-trimethyl-5-oxooct-7-en-4-yl]amino]butan-2-yl]hexanamide;molecular hydrogen?
The IUPAC name of ethane;N-[(2R)-3-methyl-1-oxo-1-[[(4S)-2,6,7-trimethyl-5-oxooct-7-en-4-yl]amino]butan-2-yl]hexanamide;molecular hydrogen (CID 144509229) is ethane;N-[(2R)-3-methyl-1-oxo-1-[[(4S)-2,6,7-trimethyl-5-oxooct-7-en-4-yl]amino]butan-2-yl]hexanamide;molecular hydrogen.
What is the SMILES notation for ethane;N-[(2R)-3-methyl-1-oxo-1-[[(4S)-2,6,7-trimethyl-5-oxooct-7-en-4-yl]amino]butan-2-yl]hexanamide;molecular hydrogen?
The canonical SMILES for ethane;N-[(2R)-3-methyl-1-oxo-1-[[(4S)-2,6,7-trimethyl-5-oxooct-7-en-4-yl]amino]butan-2-yl]hexanamide;molecular hydrogen is C=C(C)C(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](NC(=O)CCCCC)C(C)C.CC.[H][H].[H][H].
What is the InChIKey of ethane;N-[(2R)-3-methyl-1-oxo-1-[[(4S)-2,6,7-trimethyl-5-oxooct-7-en-4-yl]amino]butan-2-yl]hexanamide;molecular hydrogen?
The InChIKey is DJXNGHTWFPLBDY-YORHEKACSA-N. The full InChI is InChI=1S/C22H40N2O3.C2H6.2H2/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;1-2;;/h14,16-18,20H,4,9-13H2,1-3,5-8H3,(H,23,27)(H,24,25);1-2H3;2*1H/t17?,18-,20+;;;/m0.../s1.
What are the key properties of ethane;N-[(2R)-3-methyl-1-oxo-1-[[(4S)-2,6,7-trimethyl-5-oxooct-7-en-4-yl]amino]butan-2-yl]hexanamide;molecular hydrogen?
ethane;N-[(2R)-3-methyl-1-oxo-1-[[(4S)-2,6,7-trimethyl-5-oxooct-7-en-4-yl]amino]butan-2-yl]hexanamide;molecular hydrogen has a molecular weight of 414.68 g/mol, XLogP of 5.54, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[(2R)-3-methyl-1-oxo-1-[[(4S)-2,6,7-trimethyl-5-oxooct-7-en-4-yl]amino]butan-2-yl]hexanamide;molecular hydrogen is sourced from PubChem (CID 144509229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).