1-[2-[[2-[[(E)-2-ethylpent-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid

C20H34N4O5 — CID 163557595

IUPAC1-[2-[[2-[[(E)-2-ethylpent-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid
SMILESC/C=C/C(CC)C(=O)NC(C(=O)NC(C)C(=O)N1CCCC(C(=O)O)N1)C(C)C
InChIInChI=1S/C20H34N4O5/c1-6-9-14(7-2)17(25)22-16(12(3)4)18(26)21-13(5)19(27)24-11-8-10-15(23-24)20(28)29/h6,9,12-16,23H,7-8,10-11H2,1-5H3,(H,21,26)(H,22,25)(H,28,29)/b9-6+
InChIKeyFOLMZNCGZCMTSC-RMKNXTFCSA-N
MW410.52 g/mol
LogP0.81
Rot. Bonds9

About 1-[2-[[2-[[(E)-2-ethylpent-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid

1-[2-[[2-[[(E)-2-ethylpent-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid (PubChem CID 163557595) has the molecular formula C20H34N4O5 and a molecular weight of 410.52 g/mol. Its IUPAC name is 1-[2-[[2-[[(E)-2-ethylpent-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[[2-[[(E)-2-ethylpent-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid
PubChem CID163557595
Molecular FormulaC20H34N4O5
Molecular Weight410.52 g/mol
Exact Mass410.25
IUPAC Name1-[2-[[2-[[(E)-2-ethylpent-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid
SMILESC/C=C/C(CC)C(=O)NC(C(=O)NC(C)C(=O)N1CCCC(C(=O)O)N1)C(C)C
InChIInChI=1S/C20H34N4O5/c1-6-9-14(7-2)17(25)22-16(12(3)4)18(26)21-13(5)19(27)24-11-8-10-15(23-24)20(28)29/h6,9,12-16,23H,7-8,10-11H2,1-5H3,(H,21,26)(H,22,25)(H,28,29)/b9-6+
InChIKeyFOLMZNCGZCMTSC-RMKNXTFCSA-N
XLogP0.81
TPSA127.84 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 50.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[2-[[2-[[(E)-2-ethylpent-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid with MolForge

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Related Compounds

1-[2-[(2-ethyl-3-methylbutanoyl)amino]propanoyl]diazinane-3-carboxylic acid
CID 123928346
1-[2-[[2-(4,4-dimethylhept-6-enoylamino)-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid
CID 123709747
methyl (3S)-1-[(2S)-2-[[(2S)-2-(ethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
CID 130197663
1-[2-[[(2S)-2-[4-(7-ethylnaphthalen-2-yl)butanoylamino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid
CID 163415440
1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(propan-2-ylamino)acetyl]amino]propanoyl]diazinane-3-carboxylic acid
CID 163664307
ethyl (3S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
CID 134185293
1-[2-[[2-[[2-[4-[3-(1-hydroxyethyl)phenyl]phenoxy]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid
CID 123393415
2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]diazinane-3-carboxylate
CID 86706028
(3S)-1-[(2S)-2-[[(2S)-2-cyclopropyl-2-hydroxyacetyl]amino]propanoyl]-N-methyldiazinane-3-carboxamide
CID 146244894
methyl (3S)-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
CID 163607557
(3S)-1-[(2S)-2-[[(2S)-2-[[4-[2-[(1R)-1-hydroxyethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid
CID 123150615
(3S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[2-[(1R)-1-hydroxyethyl]quinolin-7-yl]but-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid
CID 123944503

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-[[(E)-2-ethylpent-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid?
The IUPAC name of 1-[2-[[2-[[(E)-2-ethylpent-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid (CID 163557595) is 1-[2-[[2-[[(E)-2-ethylpent-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid.
What is the SMILES notation for 1-[2-[[2-[[(E)-2-ethylpent-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid?
The canonical SMILES for 1-[2-[[2-[[(E)-2-ethylpent-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid is C/C=C/C(CC)C(=O)NC(C(=O)NC(C)C(=O)N1CCCC(C(=O)O)N1)C(C)C.
What is the InChIKey of 1-[2-[[2-[[(E)-2-ethylpent-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid?
The InChIKey is FOLMZNCGZCMTSC-RMKNXTFCSA-N. The full InChI is InChI=1S/C20H34N4O5/c1-6-9-14(7-2)17(25)22-16(12(3)4)18(26)21-13(5)19(27)24-11-8-10-15(23-24)20(28)29/h6,9,12-16,23H,7-8,10-11H2,1-5H3,(H,21,26)(H,22,25)(H,28,29)/b9-6+.
What are the key properties of 1-[2-[[2-[[(E)-2-ethylpent-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid?
1-[2-[[2-[[(E)-2-ethylpent-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid has a molecular weight of 410.52 g/mol, XLogP of 0.81, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[2-[[(E)-2-ethylpent-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid is sourced from PubChem (CID 163557595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).