tert-butyl 2-[acetyl-[1-[2-[3-(prop-2-enoylamino)phenyl]acetyl]azepan-4-yl]amino]acetate

C25H35N3O5 — CID 166421636

IUPACtert-butyl 2-[acetyl-[1-[2-[3-(prop-2-enoylamino)phenyl]acetyl]azepan-4-yl]amino]acetate
SMILESC=CC(=O)Nc1cccc(CC(=O)N2CCCC(N(CC(=O)OC(C)(C)C)C(C)=O)CC2)c1
InChIInChI=1S/C25H35N3O5/c1-6-22(30)26-20-10-7-9-19(15-20)16-23(31)27-13-8-11-21(12-14-27)28(18(2)29)17-24(32)33-25(3,4)5/h6-7,9-10,15,21H,1,8,11-14,16-17H2,2-5H3,(H,26,30)
InChIKeyIRMXBFOFWWJGOA-UHFFFAOYSA-N
MW457.57 g/mol
LogP2.92
Rot. Bonds7

About tert-butyl 2-[acetyl-[1-[2-[3-(prop-2-enoylamino)phenyl]acetyl]azepan-4-yl]amino]acetate

tert-butyl 2-[acetyl-[1-[2-[3-(prop-2-enoylamino)phenyl]acetyl]azepan-4-yl]amino]acetate (PubChem CID 166421636) has the molecular formula C25H35N3O5 and a molecular weight of 457.57 g/mol. Its IUPAC name is tert-butyl 2-[acetyl-[1-[2-[3-(prop-2-enoylamino)phenyl]acetyl]azepan-4-yl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[acetyl-[1-[2-[3-(prop-2-enoylamino)phenyl]acetyl]azepan-4-yl]amino]acetate
PubChem CID166421636
Molecular FormulaC25H35N3O5
Molecular Weight457.57 g/mol
Exact Mass457.26
IUPAC Nametert-butyl 2-[acetyl-[1-[2-[3-(prop-2-enoylamino)phenyl]acetyl]azepan-4-yl]amino]acetate
SMILESC=CC(=O)Nc1cccc(CC(=O)N2CCCC(N(CC(=O)OC(C)(C)C)C(C)=O)CC2)c1
InChIInChI=1S/C25H35N3O5/c1-6-22(30)26-20-10-7-9-19(15-20)16-23(31)27-13-8-11-21(12-14-27)28(18(2)29)17-24(32)33-25(3,4)5/h6-7,9-10,15,21H,1,8,11-14,16-17H2,2-5H3,(H,26,30)
InChIKeyIRMXBFOFWWJGOA-UHFFFAOYSA-N
XLogP2.92
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.57
LogP ≤ 52.92
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

N-[3-[2-[cyclopentyl(propyl)amino]-2-oxoethyl]phenyl]prop-2-enamide
CID 166420336
N-[3-[4-(2-phenylacetyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide
CID 52938799
tert-butyl 4-[[3-[[acetyl(methyl)amino]methyl]phenyl]carbamoyl]piperidine-1-carboxylate
CID 38583979
N-[3-[2-[(4-cyanophenyl)methyl-cyclopropylamino]-2-oxoethyl]phenyl]prop-2-enamide
CID 166421754
N-[3-[2-[2,2-difluoroethyl(oxetan-3-yl)amino]-2-oxoethyl]phenyl]prop-2-enamide
CID 166421652
N-[4-[2-[(2S,3R)-2-(hydroxymethyl)-3-methylpiperidin-1-yl]-2-oxoethyl]phenyl]prop-2-enamide
CID 166420226
tert-butyl 4-[[2-(3-ethenylphenyl)acetyl]amino]piperidine-1-carboxylate
CID 172648383
N-[3-[2-[ethyl-(2-hydroxy-2-methylpropyl)amino]-2-oxoethyl]phenyl]prop-2-enamide
CID 166420345
N-[3-[2-[4-(3-bromophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]phenyl]prop-2-enamide
CID 166421536
N-[4-[2-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]-2-oxoethyl]phenyl]prop-2-enamide
CID 166421188
2-[acetyl-[(4R)-1-[3-(methoxymethyl)benzoyl]azepan-4-yl]amino]acetic acid
CID 129342522
N-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]prop-2-enamide
CID 166406056

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[acetyl-[1-[2-[3-(prop-2-enoylamino)phenyl]acetyl]azepan-4-yl]amino]acetate?
The IUPAC name of tert-butyl 2-[acetyl-[1-[2-[3-(prop-2-enoylamino)phenyl]acetyl]azepan-4-yl]amino]acetate (CID 166421636) is tert-butyl 2-[acetyl-[1-[2-[3-(prop-2-enoylamino)phenyl]acetyl]azepan-4-yl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[acetyl-[1-[2-[3-(prop-2-enoylamino)phenyl]acetyl]azepan-4-yl]amino]acetate?
The canonical SMILES for tert-butyl 2-[acetyl-[1-[2-[3-(prop-2-enoylamino)phenyl]acetyl]azepan-4-yl]amino]acetate is C=CC(=O)Nc1cccc(CC(=O)N2CCCC(N(CC(=O)OC(C)(C)C)C(C)=O)CC2)c1.
What is the InChIKey of tert-butyl 2-[acetyl-[1-[2-[3-(prop-2-enoylamino)phenyl]acetyl]azepan-4-yl]amino]acetate?
The InChIKey is IRMXBFOFWWJGOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O5/c1-6-22(30)26-20-10-7-9-19(15-20)16-23(31)27-13-8-11-21(12-14-27)28(18(2)29)17-24(32)33-25(3,4)5/h6-7,9-10,15,21H,1,8,11-14,16-17H2,2-5H3,(H,26,30).
What are the key properties of tert-butyl 2-[acetyl-[1-[2-[3-(prop-2-enoylamino)phenyl]acetyl]azepan-4-yl]amino]acetate?
tert-butyl 2-[acetyl-[1-[2-[3-(prop-2-enoylamino)phenyl]acetyl]azepan-4-yl]amino]acetate has a molecular weight of 457.57 g/mol, XLogP of 2.92, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[acetyl-[1-[2-[3-(prop-2-enoylamino)phenyl]acetyl]azepan-4-yl]amino]acetate is sourced from PubChem (CID 166421636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).