ethyl (E)-4-[[2-[[2-ethyl-2-(propylamino)butanoyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate

C25H47N3O4 — CID 21031968

IUPACethyl (E)-4-[[2-[[2-ethyl-2-(propylamino)butanoyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate
SMILESCCCNC(CC)(CC)C(=O)NC(C(=O)N(C)C(/C=C(\C)C(=O)OCC)C(C)C)C(C)C
InChIInChI=1S/C25H47N3O4/c1-11-15-26-25(12-2,13-3)24(31)27-21(18(7)8)22(29)28(10)20(17(5)6)16-19(9)23(30)32-14-4/h16-18,20-21,26H,11-15H2,1-10H3,(H,27,31)/b19-16+
InChIKeyJTHDHZUYCQLEDA-KNTRCKAVSA-N
MW453.67 g/mol
LogP3.68
Rot. Bonds14

About ethyl (E)-4-[[2-[[2-ethyl-2-(propylamino)butanoyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate

ethyl (E)-4-[[2-[[2-ethyl-2-(propylamino)butanoyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate (PubChem CID 21031968) has the molecular formula C25H47N3O4 and a molecular weight of 453.67 g/mol. Its IUPAC name is ethyl (E)-4-[[2-[[2-ethyl-2-(propylamino)butanoyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[[2-[[2-ethyl-2-(propylamino)butanoyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate
PubChem CID21031968
Molecular FormulaC25H47N3O4
Molecular Weight453.67 g/mol
Exact Mass453.36
IUPAC Nameethyl (E)-4-[[2-[[2-ethyl-2-(propylamino)butanoyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate
SMILESCCCNC(CC)(CC)C(=O)NC(C(=O)N(C)C(/C=C(\C)C(=O)OCC)C(C)C)C(C)C
InChIInChI=1S/C25H47N3O4/c1-11-15-26-25(12-2,13-3)24(31)27-21(18(7)8)22(29)28(10)20(17(5)6)16-19(9)23(30)32-14-4/h16-18,20-21,26H,11-15H2,1-10H3,(H,27,31)/b19-16+
InChIKeyJTHDHZUYCQLEDA-KNTRCKAVSA-N
XLogP3.68
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.67
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (E)-4-[[2-[[2-ethyl-2-(propylamino)butanoyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate with MolForge

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Related Compounds

ethyl (E,4S)-6-methyl-4-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(1,2,3,6-tetrahydropyridine-5-carbonylamino)pentanoyl]amino]pentanoyl]amino]hept-2-enoate
CID 11249418
tert-butyl 5-[[(2S)-1-[[(2S)-1-[[(E,4S)-1-ethoxy-6-methyl-1-oxohept-2-en-4-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 11444946
ethyl (E,4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]propanoyl]amino]-6-methylhept-2-enoate
CID 44386598
ethyl (E,4S)-6-methyl-4-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]hept-2-enoate
CID 44386658
ethyl (E,4S)-4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-6-methylhept-2-enoate
CID 44386760
ethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 58649885
ethyl (E,4S)-4-[[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 58822375
ethyl (E,4S)-2,5-dimethyl-4-[methyl-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]hex-2-enoate
CID 89273130
ethyl (4S)-4-[[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 90718903
ethyl (4S)-4-[[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 91559449
ethyl (4S)-2,5-dimethyl-4-[methyl-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]hex-2-enoate
CID 123535941
ethyl (E,4S)-2,5-dimethyl-4-[methyl-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]hex-2-enoate;2-methylpropane
CID 162121459

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[[2-[[2-ethyl-2-(propylamino)butanoyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate?
The IUPAC name of ethyl (E)-4-[[2-[[2-ethyl-2-(propylamino)butanoyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate (CID 21031968) is ethyl (E)-4-[[2-[[2-ethyl-2-(propylamino)butanoyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate.
What is the SMILES notation for ethyl (E)-4-[[2-[[2-ethyl-2-(propylamino)butanoyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate?
The canonical SMILES for ethyl (E)-4-[[2-[[2-ethyl-2-(propylamino)butanoyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate is CCCNC(CC)(CC)C(=O)NC(C(=O)N(C)C(/C=C(\C)C(=O)OCC)C(C)C)C(C)C.
What is the InChIKey of ethyl (E)-4-[[2-[[2-ethyl-2-(propylamino)butanoyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate?
The InChIKey is JTHDHZUYCQLEDA-KNTRCKAVSA-N. The full InChI is InChI=1S/C25H47N3O4/c1-11-15-26-25(12-2,13-3)24(31)27-21(18(7)8)22(29)28(10)20(17(5)6)16-19(9)23(30)32-14-4/h16-18,20-21,26H,11-15H2,1-10H3,(H,27,31)/b19-16+.
What are the key properties of ethyl (E)-4-[[2-[[2-ethyl-2-(propylamino)butanoyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate?
ethyl (E)-4-[[2-[[2-ethyl-2-(propylamino)butanoyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate has a molecular weight of 453.67 g/mol, XLogP of 3.68, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[[2-[[2-ethyl-2-(propylamino)butanoyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate is sourced from PubChem (CID 21031968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).