ethyl (E)-2,5-dimethyl-4-[methyl-[3-methyl-2-[[2-(methylamino)-2-phenylbutanoyl]amino]butanoyl]amino]hex-2-enoate

C27H43N3O4 — CID 21031911

IUPACethyl (E)-2,5-dimethyl-4-[methyl-[3-methyl-2-[[2-(methylamino)-2-phenylbutanoyl]amino]butanoyl]amino]hex-2-enoate
SMILESCCOC(=O)/C(C)=C/C(C(C)C)N(C)C(=O)C(NC(=O)C(CC)(NC)c1ccccc1)C(C)C
InChIInChI=1S/C27H43N3O4/c1-10-27(28-8,21-15-13-12-14-16-21)26(33)29-23(19(5)6)24(31)30(9)22(18(3)4)17-20(7)25(32)34-11-2/h12-19,22-23,28H,10-11H2,1-9H3,(H,29,33)/b20-17+
InChIKeyOPMCHKIKKLPGNG-LVZFUZTISA-N
MW473.66 g/mol
LogP3.64
Rot. Bonds12

About ethyl (E)-2,5-dimethyl-4-[methyl-[3-methyl-2-[[2-(methylamino)-2-phenylbutanoyl]amino]butanoyl]amino]hex-2-enoate

ethyl (E)-2,5-dimethyl-4-[methyl-[3-methyl-2-[[2-(methylamino)-2-phenylbutanoyl]amino]butanoyl]amino]hex-2-enoate (PubChem CID 21031911) has the molecular formula C27H43N3O4 and a molecular weight of 473.66 g/mol. Its IUPAC name is ethyl (E)-2,5-dimethyl-4-[methyl-[3-methyl-2-[[2-(methylamino)-2-phenylbutanoyl]amino]butanoyl]amino]hex-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2,5-dimethyl-4-[methyl-[3-methyl-2-[[2-(methylamino)-2-phenylbutanoyl]amino]butanoyl]amino]hex-2-enoate
PubChem CID21031911
Molecular FormulaC27H43N3O4
Molecular Weight473.66 g/mol
Exact Mass473.33
IUPAC Nameethyl (E)-2,5-dimethyl-4-[methyl-[3-methyl-2-[[2-(methylamino)-2-phenylbutanoyl]amino]butanoyl]amino]hex-2-enoate
SMILESCCOC(=O)/C(C)=C/C(C(C)C)N(C)C(=O)C(NC(=O)C(CC)(NC)c1ccccc1)C(C)C
InChIInChI=1S/C27H43N3O4/c1-10-27(28-8,21-15-13-12-14-16-21)26(33)29-23(19(5)6)24(31)30(9)22(18(3)4)17-20(7)25(32)34-11-2/h12-19,22-23,28H,10-11H2,1-9H3,(H,29,33)/b20-17+
InChIKeyOPMCHKIKKLPGNG-LVZFUZTISA-N
XLogP3.64
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.66
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (4R)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 90999830
ethyl (4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 91259700
ethyl (E,4S)-2,5-dimethyl-4-[methyl-[2-[(2-methyl-2-phenylpropanoyl)amino]acetyl]amino]hex-2-enoate;2-methylpropane
CID 159047631
ethyl (E,4S)-4-[[2-[[2-(butan-2-ylamino)-2-ethylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 142813439
ethyl (4S)-4-[[(2S)-2-[[(2R)-2-methoxy-3-methyl-3-phenylbutanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 91299846
ethyl (4S)-4-[[(2S)-3-(4-methoxyphenyl)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 91435201
ethyl (E)-4-[[2-[[2-ethyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 21031938
ethyl (E,4S)-4-[[(2S,3S)-2-(2,2-diethylhexanoylamino)-3-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 148563130
ethyl (E)-4-[[(3S)-2-formamido-3-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 89283222
ethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[2-methyl-2-(methylamino)propanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 58650395
ethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-3-methyl-2-(methylamino)-3-(3-methylphenyl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 10052231
(4S)-4-[[(2S)-2-[[2-ethyl-2-(methylamino)butanoyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 90728445

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2,5-dimethyl-4-[methyl-[3-methyl-2-[[2-(methylamino)-2-phenylbutanoyl]amino]butanoyl]amino]hex-2-enoate?
The IUPAC name of ethyl (E)-2,5-dimethyl-4-[methyl-[3-methyl-2-[[2-(methylamino)-2-phenylbutanoyl]amino]butanoyl]amino]hex-2-enoate (CID 21031911) is ethyl (E)-2,5-dimethyl-4-[methyl-[3-methyl-2-[[2-(methylamino)-2-phenylbutanoyl]amino]butanoyl]amino]hex-2-enoate.
What is the SMILES notation for ethyl (E)-2,5-dimethyl-4-[methyl-[3-methyl-2-[[2-(methylamino)-2-phenylbutanoyl]amino]butanoyl]amino]hex-2-enoate?
The canonical SMILES for ethyl (E)-2,5-dimethyl-4-[methyl-[3-methyl-2-[[2-(methylamino)-2-phenylbutanoyl]amino]butanoyl]amino]hex-2-enoate is CCOC(=O)/C(C)=C/C(C(C)C)N(C)C(=O)C(NC(=O)C(CC)(NC)c1ccccc1)C(C)C.
What is the InChIKey of ethyl (E)-2,5-dimethyl-4-[methyl-[3-methyl-2-[[2-(methylamino)-2-phenylbutanoyl]amino]butanoyl]amino]hex-2-enoate?
The InChIKey is OPMCHKIKKLPGNG-LVZFUZTISA-N. The full InChI is InChI=1S/C27H43N3O4/c1-10-27(28-8,21-15-13-12-14-16-21)26(33)29-23(19(5)6)24(31)30(9)22(18(3)4)17-20(7)25(32)34-11-2/h12-19,22-23,28H,10-11H2,1-9H3,(H,29,33)/b20-17+.
What are the key properties of ethyl (E)-2,5-dimethyl-4-[methyl-[3-methyl-2-[[2-(methylamino)-2-phenylbutanoyl]amino]butanoyl]amino]hex-2-enoate?
ethyl (E)-2,5-dimethyl-4-[methyl-[3-methyl-2-[[2-(methylamino)-2-phenylbutanoyl]amino]butanoyl]amino]hex-2-enoate has a molecular weight of 473.66 g/mol, XLogP of 3.64, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2,5-dimethyl-4-[methyl-[3-methyl-2-[[2-(methylamino)-2-phenylbutanoyl]amino]butanoyl]amino]hex-2-enoate is sourced from PubChem (CID 21031911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).