ethyl (E)-4-[[3,3-dimethyl-2-[(1-methylpyrrole-2-carbonyl)amino]butanoyl]-methylamino]-2-methylbut-2-enoate

C20H31N3O4 — CID 142813489

IUPACethyl (E)-4-[[3,3-dimethyl-2-[(1-methylpyrrole-2-carbonyl)amino]butanoyl]-methylamino]-2-methylbut-2-enoate
SMILESCCOC(=O)/C(C)=C/CN(C)C(=O)C(NC(=O)c1cccn1C)C(C)(C)C
InChIInChI=1S/C20H31N3O4/c1-8-27-19(26)14(2)11-13-23(7)18(25)16(20(3,4)5)21-17(24)15-10-9-12-22(15)6/h9-12,16H,8,13H2,1-7H3,(H,21,24)/b14-11+
InChIKeySIGDJAHEGJWCLT-SDNWHVSQSA-N
MW377.49 g/mol
LogP2.14
Rot. Bonds7

About ethyl (E)-4-[[3,3-dimethyl-2-[(1-methylpyrrole-2-carbonyl)amino]butanoyl]-methylamino]-2-methylbut-2-enoate

ethyl (E)-4-[[3,3-dimethyl-2-[(1-methylpyrrole-2-carbonyl)amino]butanoyl]-methylamino]-2-methylbut-2-enoate (PubChem CID 142813489) has the molecular formula C20H31N3O4 and a molecular weight of 377.49 g/mol. Its IUPAC name is ethyl (E)-4-[[3,3-dimethyl-2-[(1-methylpyrrole-2-carbonyl)amino]butanoyl]-methylamino]-2-methylbut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[[3,3-dimethyl-2-[(1-methylpyrrole-2-carbonyl)amino]butanoyl]-methylamino]-2-methylbut-2-enoate
PubChem CID142813489
Molecular FormulaC20H31N3O4
Molecular Weight377.49 g/mol
Exact Mass377.23
IUPAC Nameethyl (E)-4-[[3,3-dimethyl-2-[(1-methylpyrrole-2-carbonyl)amino]butanoyl]-methylamino]-2-methylbut-2-enoate
SMILESCCOC(=O)/C(C)=C/CN(C)C(=O)C(NC(=O)c1cccn1C)C(C)(C)C
InChIInChI=1S/C20H31N3O4/c1-8-27-19(26)14(2)11-13-23(7)18(25)16(20(3,4)5)21-17(24)15-10-9-12-22(15)6/h9-12,16H,8,13H2,1-7H3,(H,21,24)/b14-11+
InChIKeySIGDJAHEGJWCLT-SDNWHVSQSA-N
XLogP2.14
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

acetylene;ethyl (E)-4-[[2-[[(2S)-3-(3,5-dimethylphenyl)-3-methyl-2-(methylamino)pentanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoate;propane
CID 142877241
ethyl (E)-4-[[2-[[2-(dimethylamino)-4-hydroxypentanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoate;propane
CID 142813338
ethyl (E)-4-[[2-[(1-butan-2-ylpiperidine-2-carbonyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoate
CID 142813617
ethyl (E)-4-[[(2S)-2-[[(Z,2S)-4-ethenylsulfanyl-3,3-dimethyl-2-(methylamino)hex-4-enoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoate
CID 142877330
methyl (E)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoate;propane
CID 142877288
methyl (E)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoate
CID 142877289
ethyl (E)-4-[[(E)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylpentanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-5-methylhex-2-enoate
CID 142877284
ethyl (4S)-4-[[(2S)-3,3-dimethyl-2-[[(4R)-1-methyl-4-phenylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 91440681
N-(1-hydroxy-4,4-dimethylpentan-3-yl)-1-methylpyrrole-2-carboxamide
CID 103940864
N-[(E)-4-amino-3-methylbut-2-enyl]-N,3,3-trimethyl-2-[[2-(methylamino)acetyl]amino]butanamide
CID 142814026
ethyl (E,4S)-4-[[2-(2,3-dihydro-1H-indole-2-carbonylamino)-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 142813710
ethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[2-methyl-2-(methylamino)propanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 58650395

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[[3,3-dimethyl-2-[(1-methylpyrrole-2-carbonyl)amino]butanoyl]-methylamino]-2-methylbut-2-enoate?
The IUPAC name of ethyl (E)-4-[[3,3-dimethyl-2-[(1-methylpyrrole-2-carbonyl)amino]butanoyl]-methylamino]-2-methylbut-2-enoate (CID 142813489) is ethyl (E)-4-[[3,3-dimethyl-2-[(1-methylpyrrole-2-carbonyl)amino]butanoyl]-methylamino]-2-methylbut-2-enoate.
What is the SMILES notation for ethyl (E)-4-[[3,3-dimethyl-2-[(1-methylpyrrole-2-carbonyl)amino]butanoyl]-methylamino]-2-methylbut-2-enoate?
The canonical SMILES for ethyl (E)-4-[[3,3-dimethyl-2-[(1-methylpyrrole-2-carbonyl)amino]butanoyl]-methylamino]-2-methylbut-2-enoate is CCOC(=O)/C(C)=C/CN(C)C(=O)C(NC(=O)c1cccn1C)C(C)(C)C.
What is the InChIKey of ethyl (E)-4-[[3,3-dimethyl-2-[(1-methylpyrrole-2-carbonyl)amino]butanoyl]-methylamino]-2-methylbut-2-enoate?
The InChIKey is SIGDJAHEGJWCLT-SDNWHVSQSA-N. The full InChI is InChI=1S/C20H31N3O4/c1-8-27-19(26)14(2)11-13-23(7)18(25)16(20(3,4)5)21-17(24)15-10-9-12-22(15)6/h9-12,16H,8,13H2,1-7H3,(H,21,24)/b14-11+.
What are the key properties of ethyl (E)-4-[[3,3-dimethyl-2-[(1-methylpyrrole-2-carbonyl)amino]butanoyl]-methylamino]-2-methylbut-2-enoate?
ethyl (E)-4-[[3,3-dimethyl-2-[(1-methylpyrrole-2-carbonyl)amino]butanoyl]-methylamino]-2-methylbut-2-enoate has a molecular weight of 377.49 g/mol, XLogP of 2.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[[3,3-dimethyl-2-[(1-methylpyrrole-2-carbonyl)amino]butanoyl]-methylamino]-2-methylbut-2-enoate is sourced from PubChem (CID 142813489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).