(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoic acid;1-(2-methylbut-3-yn-2-yl)piperidine;propane

C25H45N3O4 — CID 158079545

IUPAC(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoic acid;1-(2-methylbut-3-yn-2-yl)piperidine;propane
SMILESC#CC(C)(C)N1CCCCC1.C/C(=C\[C@H](C(C)C)N(C)C(=O)CNC=O)C(=O)O.CCC
InChIInChI=1S/C12H20N2O4.C10H17N.C3H8/c1-8(2)10(5-9(3)12(17)18)14(4)11(16)6-13-7-15;1-4-10(2,3)11-8-6-5-7-9-11;1-3-2/h5,7-8,10H,6H2,1-4H3,(H,13,15)(H,17,18);1H,5-9H2,2-3H3;3H2,1-2H3/b9-5+;;/t10-;;/m1../s1
InChIKeyFMTYWXALTNOZIK-QAZFYXNSSA-N
MW451.65 g/mol
LogP3.55
Rot. Bonds8

About (E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoic acid;1-(2-methylbut-3-yn-2-yl)piperidine;propane

(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoic acid;1-(2-methylbut-3-yn-2-yl)piperidine;propane (PubChem CID 158079545) has the molecular formula C25H45N3O4 and a molecular weight of 451.65 g/mol. Its IUPAC name is (E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoic acid;1-(2-methylbut-3-yn-2-yl)piperidine;propane.

Molecular Properties

Compound Name(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoic acid;1-(2-methylbut-3-yn-2-yl)piperidine;propane
PubChem CID158079545
Molecular FormulaC25H45N3O4
Molecular Weight451.65 g/mol
Exact Mass451.34
IUPAC Name(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoic acid;1-(2-methylbut-3-yn-2-yl)piperidine;propane
SMILESC#CC(C)(C)N1CCCCC1.C/C(=C\[C@H](C(C)C)N(C)C(=O)CNC=O)C(=O)O.CCC
InChIInChI=1S/C12H20N2O4.C10H17N.C3H8/c1-8(2)10(5-9(3)12(17)18)14(4)11(16)6-13-7-15;1-4-10(2,3)11-8-6-5-7-9-11;1-3-2/h5,7-8,10H,6H2,1-4H3,(H,13,15)(H,17,18);1H,5-9H2,2-3H3;3H2,1-2H3/b9-5+;;/t10-;;/m1../s1
InChIKeyFMTYWXALTNOZIK-QAZFYXNSSA-N
XLogP3.55
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.65
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoic acid
CID 123762567
benzene;(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoic acid;2-methylpropane;1-methylpyrrolidine
CID 160541168
N-[(E,3S)-6-(azepan-1-yl)-2,5-dimethyl-6-oxohex-4-en-3-yl]-2-formamido-N-methylacetamide
CID 89273306
1-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]piperidine-4-carboxylic acid;propane;1-propan-2-ylpiperidine
CID 157167035
N-[(E,3S)-6-(4-bromopiperidin-1-yl)-2,5-dimethyl-6-oxohex-4-en-3-yl]-2-formamido-N-methylacetamide;propane;1-propan-2-ylpiperidine
CID 159886689
(E,4S)-4-[[2-(2,2-diethylbutanoylamino)acetyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 158369721
(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2-methylpent-2-enoic acid
CID 89273190
(4S)-N,N-diethyl-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enamide
CID 123156342
N-[(3S)-2,5-dimethylhex-4-en-3-yl]-2-formamido-N-methylacetamide
CID 89273131
(4S)-4-[(2-formamidoacetyl)-methylamino]-N,2,5-trimethylhex-2-enamide
CID 123780074
1-(1-cyclobutylethyl)piperidine;ethyl (E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoate;2-methylpropane
CID 160547610
tert-butyl (2S)-1-[4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxylate
CID 123566388

Frequently Asked Questions

What is the IUPAC name of (E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoic acid;1-(2-methylbut-3-yn-2-yl)piperidine;propane?
The IUPAC name of (E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoic acid;1-(2-methylbut-3-yn-2-yl)piperidine;propane (CID 158079545) is (E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoic acid;1-(2-methylbut-3-yn-2-yl)piperidine;propane.
What is the SMILES notation for (E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoic acid;1-(2-methylbut-3-yn-2-yl)piperidine;propane?
The canonical SMILES for (E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoic acid;1-(2-methylbut-3-yn-2-yl)piperidine;propane is C#CC(C)(C)N1CCCCC1.C/C(=C\[C@H](C(C)C)N(C)C(=O)CNC=O)C(=O)O.CCC.
What is the InChIKey of (E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoic acid;1-(2-methylbut-3-yn-2-yl)piperidine;propane?
The InChIKey is FMTYWXALTNOZIK-QAZFYXNSSA-N. The full InChI is InChI=1S/C12H20N2O4.C10H17N.C3H8/c1-8(2)10(5-9(3)12(17)18)14(4)11(16)6-13-7-15;1-4-10(2,3)11-8-6-5-7-9-11;1-3-2/h5,7-8,10H,6H2,1-4H3,(H,13,15)(H,17,18);1H,5-9H2,2-3H3;3H2,1-2H3/b9-5+;;/t10-;;/m1../s1.
What are the key properties of (E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoic acid;1-(2-methylbut-3-yn-2-yl)piperidine;propane?
(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoic acid;1-(2-methylbut-3-yn-2-yl)piperidine;propane has a molecular weight of 451.65 g/mol, XLogP of 3.55, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoic acid;1-(2-methylbut-3-yn-2-yl)piperidine;propane is sourced from PubChem (CID 158079545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).