ethane;(2S)-3-methyl-2-[[(4Z,6Z)-nona-4,6,8-trien-2-yl]-(2-oxopropanoyl)amino]-N-propan-2-ylbutanamide

C26H50N2O3 — CID 91118704

IUPACethane;(2S)-3-methyl-2-[[(4Z,6Z)-nona-4,6,8-trien-2-yl]-(2-oxopropanoyl)amino]-N-propan-2-ylbutanamide
SMILESC=C/C=C\C=C/CC(C)N(C(=O)C(C)=O)[C@H](C(=O)NC(C)C)C(C)C.CC.CC.CC
InChIInChI=1S/C20H32N2O3.3C2H6/c1-8-9-10-11-12-13-16(6)22(20(25)17(7)23)18(14(2)3)19(24)21-15(4)5;3*1-2/h8-12,14-16,18H,1,13H2,2-7H3,(H,21,24);3*1-2H3/b10-9-,12-11-;;;/t16?,18-;;;/m0.../s1
InChIKeyOTIQAOJFGQIBMR-GANKQPRESA-N
MW438.70 g/mol
LogP6.11
Rot. Bonds10

About ethane;(2S)-3-methyl-2-[[(4Z,6Z)-nona-4,6,8-trien-2-yl]-(2-oxopropanoyl)amino]-N-propan-2-ylbutanamide

ethane;(2S)-3-methyl-2-[[(4Z,6Z)-nona-4,6,8-trien-2-yl]-(2-oxopropanoyl)amino]-N-propan-2-ylbutanamide (PubChem CID 91118704) has the molecular formula C26H50N2O3 and a molecular weight of 438.70 g/mol. Its IUPAC name is ethane;(2S)-3-methyl-2-[[(4Z,6Z)-nona-4,6,8-trien-2-yl]-(2-oxopropanoyl)amino]-N-propan-2-ylbutanamide.

Molecular Properties

Compound Nameethane;(2S)-3-methyl-2-[[(4Z,6Z)-nona-4,6,8-trien-2-yl]-(2-oxopropanoyl)amino]-N-propan-2-ylbutanamide
PubChem CID91118704
Molecular FormulaC26H50N2O3
Molecular Weight438.70 g/mol
Exact Mass438.38
IUPAC Nameethane;(2S)-3-methyl-2-[[(4Z,6Z)-nona-4,6,8-trien-2-yl]-(2-oxopropanoyl)amino]-N-propan-2-ylbutanamide
SMILESC=C/C=C\C=C/CC(C)N(C(=O)C(C)=O)[C@H](C(=O)NC(C)C)C(C)C.CC.CC.CC
InChIInChI=1S/C20H32N2O3.3C2H6/c1-8-9-10-11-12-13-16(6)22(20(25)17(7)23)18(14(2)3)19(24)21-15(4)5;3*1-2/h8-12,14-16,18H,1,13H2,2-7H3,(H,21,24);3*1-2H3/b10-9-,12-11-;;;/t16?,18-;;;/m0.../s1
InChIKeyOTIQAOJFGQIBMR-GANKQPRESA-N
XLogP6.11
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.70
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;(2S)-3-methyl-2-[[(4Z,6Z)-nona-4,6,8-trien-2-yl]-(2-oxopropanoyl)amino]-N-propan-2-ylbutanamide?
The IUPAC name of ethane;(2S)-3-methyl-2-[[(4Z,6Z)-nona-4,6,8-trien-2-yl]-(2-oxopropanoyl)amino]-N-propan-2-ylbutanamide (CID 91118704) is ethane;(2S)-3-methyl-2-[[(4Z,6Z)-nona-4,6,8-trien-2-yl]-(2-oxopropanoyl)amino]-N-propan-2-ylbutanamide.
What is the SMILES notation for ethane;(2S)-3-methyl-2-[[(4Z,6Z)-nona-4,6,8-trien-2-yl]-(2-oxopropanoyl)amino]-N-propan-2-ylbutanamide?
The canonical SMILES for ethane;(2S)-3-methyl-2-[[(4Z,6Z)-nona-4,6,8-trien-2-yl]-(2-oxopropanoyl)amino]-N-propan-2-ylbutanamide is C=C/C=C\C=C/CC(C)N(C(=O)C(C)=O)[C@H](C(=O)NC(C)C)C(C)C.CC.CC.CC.
What is the InChIKey of ethane;(2S)-3-methyl-2-[[(4Z,6Z)-nona-4,6,8-trien-2-yl]-(2-oxopropanoyl)amino]-N-propan-2-ylbutanamide?
The InChIKey is OTIQAOJFGQIBMR-GANKQPRESA-N. The full InChI is InChI=1S/C20H32N2O3.3C2H6/c1-8-9-10-11-12-13-16(6)22(20(25)17(7)23)18(14(2)3)19(24)21-15(4)5;3*1-2/h8-12,14-16,18H,1,13H2,2-7H3,(H,21,24);3*1-2H3/b10-9-,12-11-;;;/t16?,18-;;;/m0.../s1.
What are the key properties of ethane;(2S)-3-methyl-2-[[(4Z,6Z)-nona-4,6,8-trien-2-yl]-(2-oxopropanoyl)amino]-N-propan-2-ylbutanamide?
ethane;(2S)-3-methyl-2-[[(4Z,6Z)-nona-4,6,8-trien-2-yl]-(2-oxopropanoyl)amino]-N-propan-2-ylbutanamide has a molecular weight of 438.70 g/mol, XLogP of 6.11, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2S)-3-methyl-2-[[(4Z,6Z)-nona-4,6,8-trien-2-yl]-(2-oxopropanoyl)amino]-N-propan-2-ylbutanamide is sourced from PubChem (CID 91118704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).