ethane;ethyl 6-(3,3-dimethylpentanoylamino)-2-(2-methylprop-2-enoylamino)hexanoate

C23H46N2O4 — CID 142989229

IUPACethane;ethyl 6-(3,3-dimethylpentanoylamino)-2-(2-methylprop-2-enoylamino)hexanoate
SMILESC=C(C)C(=O)NC(CCCCNC(=O)CC(C)(C)CC)C(=O)OCC.CC.CC
InChIInChI=1S/C19H34N2O4.2C2H6/c1-7-19(5,6)13-16(22)20-12-10-9-11-15(18(24)25-8-2)21-17(23)14(3)4;2*1-2/h15H,3,7-13H2,1-2,4-6H3,(H,20,22)(H,21,23);2*1-2H3
InChIKeyIGWMYQFMPMRPDQ-UHFFFAOYSA-N
MW414.63 g/mol
LogP4.78
Rot. Bonds12

About ethane;ethyl 6-(3,3-dimethylpentanoylamino)-2-(2-methylprop-2-enoylamino)hexanoate

ethane;ethyl 6-(3,3-dimethylpentanoylamino)-2-(2-methylprop-2-enoylamino)hexanoate (PubChem CID 142989229) has the molecular formula C23H46N2O4 and a molecular weight of 414.63 g/mol. Its IUPAC name is ethane;ethyl 6-(3,3-dimethylpentanoylamino)-2-(2-methylprop-2-enoylamino)hexanoate.

Molecular Properties

Compound Nameethane;ethyl 6-(3,3-dimethylpentanoylamino)-2-(2-methylprop-2-enoylamino)hexanoate
PubChem CID142989229
Molecular FormulaC23H46N2O4
Molecular Weight414.63 g/mol
Exact Mass414.35
IUPAC Nameethane;ethyl 6-(3,3-dimethylpentanoylamino)-2-(2-methylprop-2-enoylamino)hexanoate
SMILESC=C(C)C(=O)NC(CCCCNC(=O)CC(C)(C)CC)C(=O)OCC.CC.CC
InChIInChI=1S/C19H34N2O4.2C2H6/c1-7-19(5,6)13-16(22)20-12-10-9-11-15(18(24)25-8-2)21-17(23)14(3)4;2*1-2/h15H,3,7-13H2,1-2,4-6H3,(H,20,22)(H,21,23);2*1-2H3
InChIKeyIGWMYQFMPMRPDQ-UHFFFAOYSA-N
XLogP4.78
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.63
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S)-6-[[10-[[(5S)-6-ethoxy-5-[2-(2-methylprop-2-enoyloxy)ethylcarbamoylamino]-6-oxohexyl]amino]-10-oxodecanoyl]amino]-2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoylamino]hexanoate
CID 101124924
decyl (2S)-2-[[2-[[(2S)-1-decoxy-6-(dodecanoylamino)-1-oxohexan-2-yl]amino]-2-oxoacetyl]amino]-6-(dodecanoylamino)hexanoate
CID 12983000
ethyl (2S)-2,6-bis(pent-4-ynoylamino)hexanoate
CID 156882157
ethyl 2,6-bis[2,6-bis(3-sulfanylpropanoylamino)hexanoylamino]hexanoate
CID 89168043
tert-butyl (2R)-2-[[2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(2-methylprop-2-enoylamino)hexanoyl]amino]acetyl]amino]-6-(2-methylprop-2-enoylamino)hexanoate
CID 164668957
2-(2-methylprop-2-enoylamino)-6-(prop-2-enoylamino)hexanoic acid
CID 152515110
ethyl 2,6-bis[(2-amino-3-sulfanylpropanoyl)amino]hexanoate
CID 177145589
2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(2-methylprop-2-enoylamino)hexanoic acid
CID 87085942
ethyl 2-(2-methylprop-2-enoylamino)propanoate
CID 86135895
(Z)-4-[[(2S)-6-(dodecanoylamino)-1-ethoxy-1-oxohexan-2-yl]amino]-4-oxobut-2-enoic acid
CID 59117599
ethyl (2S)-6-(methylamino)-2-(pentanoylamino)hexanoate
CID 59070658
6-amino-2-[[6-amino-2-(2-methylprop-2-enoylamino)hexanoyl]amino]-N-[1-amino-6-(2-methylprop-2-enoylamino)-1-oxohexan-2-yl]hexanamide
CID 88854923

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 6-(3,3-dimethylpentanoylamino)-2-(2-methylprop-2-enoylamino)hexanoate?
The IUPAC name of ethane;ethyl 6-(3,3-dimethylpentanoylamino)-2-(2-methylprop-2-enoylamino)hexanoate (CID 142989229) is ethane;ethyl 6-(3,3-dimethylpentanoylamino)-2-(2-methylprop-2-enoylamino)hexanoate.
What is the SMILES notation for ethane;ethyl 6-(3,3-dimethylpentanoylamino)-2-(2-methylprop-2-enoylamino)hexanoate?
The canonical SMILES for ethane;ethyl 6-(3,3-dimethylpentanoylamino)-2-(2-methylprop-2-enoylamino)hexanoate is C=C(C)C(=O)NC(CCCCNC(=O)CC(C)(C)CC)C(=O)OCC.CC.CC.
What is the InChIKey of ethane;ethyl 6-(3,3-dimethylpentanoylamino)-2-(2-methylprop-2-enoylamino)hexanoate?
The InChIKey is IGWMYQFMPMRPDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N2O4.2C2H6/c1-7-19(5,6)13-16(22)20-12-10-9-11-15(18(24)25-8-2)21-17(23)14(3)4;2*1-2/h15H,3,7-13H2,1-2,4-6H3,(H,20,22)(H,21,23);2*1-2H3.
What are the key properties of ethane;ethyl 6-(3,3-dimethylpentanoylamino)-2-(2-methylprop-2-enoylamino)hexanoate?
ethane;ethyl 6-(3,3-dimethylpentanoylamino)-2-(2-methylprop-2-enoylamino)hexanoate has a molecular weight of 414.63 g/mol, XLogP of 4.78, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 6-(3,3-dimethylpentanoylamino)-2-(2-methylprop-2-enoylamino)hexanoate is sourced from PubChem (CID 142989229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).