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

C16H27N3O3 — CID 89273345

IUPAC(E,4S)-N-cyclobutyl-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enamide
SMILESC/C(=C\[C@H](C(C)C)N(C)C(=O)CNC=O)C(=O)NC1CCC1
InChIInChI=1S/C16H27N3O3/c1-11(2)14(19(4)15(21)9-17-10-20)8-12(3)16(22)18-13-6-5-7-13/h8,10-11,13-14H,5-7,9H2,1-4H3,(H,17,20)(H,18,22)/b12-8+/t14-/m1/s1
InChIKeyUPJYHQOVVZSDKM-CEFACKQISA-N
MW309.41 g/mol
LogP0.83
Rot. Bonds8

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

(E,4S)-N-cyclobutyl-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enamide (PubChem CID 89273345) has the molecular formula C16H27N3O3 and a molecular weight of 309.41 g/mol. Its IUPAC name is (E,4S)-N-cyclobutyl-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enamide.

Molecular Properties

Compound Name(E,4S)-N-cyclobutyl-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enamide
PubChem CID89273345
Molecular FormulaC16H27N3O3
Molecular Weight309.41 g/mol
Exact Mass309.21
IUPAC Name(E,4S)-N-cyclobutyl-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enamide
SMILESC/C(=C\[C@H](C(C)C)N(C)C(=O)CNC=O)C(=O)NC1CCC1
InChIInChI=1S/C16H27N3O3/c1-11(2)14(19(4)15(21)9-17-10-20)8-12(3)16(22)18-13-6-5-7-13/h8,10-11,13-14H,5-7,9H2,1-4H3,(H,17,20)(H,18,22)/b12-8+/t14-/m1/s1
InChIKeyUPJYHQOVVZSDKM-CEFACKQISA-N
XLogP0.83
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 50.83
H-Bond Donors ≤ 52
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

(E,4S)-N-(2-fluoroethyl)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enamide
CID 89273339
(4S)-N-(2-fluoroethyl)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enamide
CID 123289436
(3E,5S,8S,9E)-8-amino-5-propan-2-yl-1,6-diazacyclododeca-3,9-diene-2,7-dione
CID 46900798
(2S)-2-amino-N-[(3E,5S,8S,9E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]-3-methylbutanamide
CID 49766276
8-Amino-5-propan-2-yl-1,6-diazacyclododeca-3,9-diene-2,7-dione
CID 75247392
2-amino-N-(2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl)-3-methylbutanamide
CID 75274915
N-[(E)-2,5-dimethyl-6-oxohept-4-en-3-yl]-2-formamido-N,3,3-trimethylbutanamide
CID 88892478
N-[(3S)-2,5-dimethylhex-4-en-3-yl]-2-formamido-N-methylacetamide
CID 89273131
N-[(E,3S)-2,5-dimethyl-6-oxo-6-pyrrolidin-1-ylhex-4-en-3-yl]-2-formamido-N-methylacetamide
CID 89273202
N-[(E,3S)-6-(azetidin-1-yl)-2,5-dimethyl-6-oxohex-4-en-3-yl]-2-formamido-N-methylacetamide
CID 89273245
(E,4S)-N,N-diethyl-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enamide
CID 89273248
(E,4S)-N-ethyl-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enamide
CID 89273249

Frequently Asked Questions

What is the IUPAC name of (E,4S)-N-cyclobutyl-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enamide?
The IUPAC name of (E,4S)-N-cyclobutyl-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enamide (CID 89273345) is (E,4S)-N-cyclobutyl-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enamide.
What is the SMILES notation for (E,4S)-N-cyclobutyl-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enamide?
The canonical SMILES for (E,4S)-N-cyclobutyl-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enamide is C/C(=C\[C@H](C(C)C)N(C)C(=O)CNC=O)C(=O)NC1CCC1.
What is the InChIKey of (E,4S)-N-cyclobutyl-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enamide?
The InChIKey is UPJYHQOVVZSDKM-CEFACKQISA-N. The full InChI is InChI=1S/C16H27N3O3/c1-11(2)14(19(4)15(21)9-17-10-20)8-12(3)16(22)18-13-6-5-7-13/h8,10-11,13-14H,5-7,9H2,1-4H3,(H,17,20)(H,18,22)/b12-8+/t14-/m1/s1.
What are the key properties of (E,4S)-N-cyclobutyl-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enamide?
(E,4S)-N-cyclobutyl-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enamide has a molecular weight of 309.41 g/mol, XLogP of 0.83, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S)-N-cyclobutyl-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enamide is sourced from PubChem (CID 89273345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).