(4S)-N,N-diethyl-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enamide

C16H29N3O3 — CID 123156342

IUPAC(4S)-N,N-diethyl-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enamide
SMILESCCN(CC)C(=O)C(C)=C[C@H](C(C)C)N(C)C(=O)CNC=O
InChIInChI=1S/C16H29N3O3/c1-7-19(8-2)16(22)13(5)9-14(12(3)4)18(6)15(21)10-17-11-20/h9,11-12,14H,7-8,10H2,1-6H3,(H,17,20)/t14-/m1/s1
InChIKeyZCBPNDDIUXOGPJ-CQSZACIVSA-N
MW311.43 g/mol
LogP1.03
Rot. Bonds9

About (4S)-N,N-diethyl-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enamide

(4S)-N,N-diethyl-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enamide (PubChem CID 123156342) has the molecular formula C16H29N3O3 and a molecular weight of 311.43 g/mol. Its IUPAC name is (4S)-N,N-diethyl-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enamide.

Molecular Properties

Compound Name(4S)-N,N-diethyl-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enamide
PubChem CID123156342
Molecular FormulaC16H29N3O3
Molecular Weight311.43 g/mol
Exact Mass311.22
IUPAC Name(4S)-N,N-diethyl-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enamide
SMILESCCN(CC)C(=O)C(C)=C[C@H](C(C)C)N(C)C(=O)CNC=O
InChIInChI=1S/C16H29N3O3/c1-7-19(8-2)16(22)13(5)9-14(12(3)4)18(6)15(21)10-17-11-20/h9,11-12,14H,7-8,10H2,1-6H3,(H,17,20)/t14-/m1/s1
InChIKeyZCBPNDDIUXOGPJ-CQSZACIVSA-N
XLogP1.03
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoic acid
CID 123762567
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
N-[(E,3S)-6-(azepan-1-yl)-2,5-dimethyl-6-oxohex-4-en-3-yl]-2-formamido-N-methylacetamide
CID 89273306
N-[(E,3S)-6-(4-bromopiperidin-1-yl)-2,5-dimethyl-6-oxohex-4-en-3-yl]-2-formamido-N-methylacetamide
CID 89273312
N-[(E,3S)-2,5-dimethyl-6-oxo-6-(1,3-thiazolidin-3-yl)hex-4-en-3-yl]-2-formamido-N-methylacetamide
CID 89273389
benzene;(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoic acid;2-methylpropane;1-methylpyrrolidine
CID 160541168
(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2-methylpent-2-enoic acid
CID 89273190
(2S)-N-[(2R)-butan-2-yl]-1-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxamide
CID 89273473
(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoic acid;1-(2-methylbut-3-yn-2-yl)piperidine;propane
CID 158079545
(2S)-1-[(4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]-N-methyl-N-propan-2-ylpyrrolidine-2-carboxamide
CID 123823684
(2S)-2-[(2-formamidoacetyl)-methylamino]-3-methylbutanoic acid
CID 89273133

Frequently Asked Questions

What is the IUPAC name of (4S)-N,N-diethyl-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enamide?
The IUPAC name of (4S)-N,N-diethyl-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enamide (CID 123156342) is (4S)-N,N-diethyl-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enamide.
What is the SMILES notation for (4S)-N,N-diethyl-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enamide?
The canonical SMILES for (4S)-N,N-diethyl-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enamide is CCN(CC)C(=O)C(C)=C[C@H](C(C)C)N(C)C(=O)CNC=O.
What is the InChIKey of (4S)-N,N-diethyl-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enamide?
The InChIKey is ZCBPNDDIUXOGPJ-CQSZACIVSA-N. The full InChI is InChI=1S/C16H29N3O3/c1-7-19(8-2)16(22)13(5)9-14(12(3)4)18(6)15(21)10-17-11-20/h9,11-12,14H,7-8,10H2,1-6H3,(H,17,20)/t14-/m1/s1.
What are the key properties of (4S)-N,N-diethyl-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enamide?
(4S)-N,N-diethyl-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enamide has a molecular weight of 311.43 g/mol, XLogP of 1.03, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N,N-diethyl-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enamide is sourced from PubChem (CID 123156342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).