tert-butyl N-[3-[[4-[[(E)-3-cyclopentylprop-2-enoyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate

C23H33N3O4 — CID 108920736

IUPACtert-butyl N-[3-[[4-[[(E)-3-cyclopentylprop-2-enoyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)NCc1ccc(NC(=O)/C=C/C2CCCC2)cc1
InChIInChI=1S/C23H33N3O4/c1-23(2,3)30-22(29)24-15-14-20(27)25-16-18-8-11-19(12-9-18)26-21(28)13-10-17-6-4-5-7-17/h8-13,17H,4-7,14-16H2,1-3H3,(H,24,29)(H,25,27)(H,26,28)/b13-10+
InChIKeyOTDHYXNOZPLUGT-JLHYYAGUSA-N
MW415.53 g/mol
LogP3.90
Rot. Bonds8

About tert-butyl N-[3-[[4-[[(E)-3-cyclopentylprop-2-enoyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate

tert-butyl N-[3-[[4-[[(E)-3-cyclopentylprop-2-enoyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate (PubChem CID 108920736) has the molecular formula C23H33N3O4 and a molecular weight of 415.53 g/mol. Its IUPAC name is tert-butyl N-[3-[[4-[[(E)-3-cyclopentylprop-2-enoyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[4-[[(E)-3-cyclopentylprop-2-enoyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate
PubChem CID108920736
Molecular FormulaC23H33N3O4
Molecular Weight415.53 g/mol
Exact Mass415.25
IUPAC Nametert-butyl N-[3-[[4-[[(E)-3-cyclopentylprop-2-enoyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)NCc1ccc(NC(=O)/C=C/C2CCCC2)cc1
InChIInChI=1S/C23H33N3O4/c1-23(2,3)30-22(29)24-15-14-20(27)25-16-18-8-11-19(12-9-18)26-21(28)13-10-17-6-4-5-7-17/h8-13,17H,4-7,14-16H2,1-3H3,(H,24,29)(H,25,27)(H,26,28)/b13-10+
InChIKeyOTDHYXNOZPLUGT-JLHYYAGUSA-N
XLogP3.90
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.53
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl N-[3-[[4-[[(E)-3-cyclopentylprop-2-enoyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[3-[[4-[[(E)-but-2-enoyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108920724
tert-butyl N-[3-[[4-[(2-cyclopentylacetyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108920684
tert-butyl N-[3-oxo-3-[[4-(prop-2-enoylamino)phenyl]methylamino]propyl]carbamate
CID 108920722
tert-butyl N-[3-[2-[[(E)-3-cyclopentylprop-2-enoyl]amino]anilino]-3-oxopropyl]carbamate
CID 108920361
tert-butyl N-[3-[3-[[[(E)-3-cyclohexylprop-2-enoyl]amino]methyl]anilino]-3-oxopropyl]carbamate
CID 108921513
tert-butyl N-[3-[[4-(3-methylbut-2-enoylamino)phenyl]methylamino]-3-oxopropyl]carbamate
CID 108920726
tert-butyl N-[3-[[4-[[2-(oxan-4-ylidene)acetyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108920744
tert-butyl N-[3-[2-[[[(E)-3-cyclohexylprop-2-enoyl]amino]methyl]anilino]-3-oxopropyl]carbamate
CID 108921130
(E)-3-cyclopentyl-N-[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]prop-2-enamide
CID 108933957
tert-butyl N-[3-[[4-(adamantane-1-carbonylamino)phenyl]methylamino]-3-oxopropyl]carbamate
CID 108920619
tert-butyl N-[3-[4-[[3-(4-methylphenyl)propanoylamino]methyl]anilino]-3-oxopropyl]carbamate
CID 108920578
tert-butyl N-[2-[[4-[(2-cyclohexylideneacetyl)amino]phenyl]methylamino]-2-oxoethyl]carbamate
CID 108917857

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[4-[[(E)-3-cyclopentylprop-2-enoyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[4-[[(E)-3-cyclopentylprop-2-enoyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate (CID 108920736) is tert-butyl N-[3-[[4-[[(E)-3-cyclopentylprop-2-enoyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[4-[[(E)-3-cyclopentylprop-2-enoyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[4-[[(E)-3-cyclopentylprop-2-enoyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate is CC(C)(C)OC(=O)NCCC(=O)NCc1ccc(NC(=O)/C=C/C2CCCC2)cc1.
What is the InChIKey of tert-butyl N-[3-[[4-[[(E)-3-cyclopentylprop-2-enoyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate?
The InChIKey is OTDHYXNOZPLUGT-JLHYYAGUSA-N. The full InChI is InChI=1S/C23H33N3O4/c1-23(2,3)30-22(29)24-15-14-20(27)25-16-18-8-11-19(12-9-18)26-21(28)13-10-17-6-4-5-7-17/h8-13,17H,4-7,14-16H2,1-3H3,(H,24,29)(H,25,27)(H,26,28)/b13-10+.
What are the key properties of tert-butyl N-[3-[[4-[[(E)-3-cyclopentylprop-2-enoyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate?
tert-butyl N-[3-[[4-[[(E)-3-cyclopentylprop-2-enoyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate has a molecular weight of 415.53 g/mol, XLogP of 3.90, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[4-[[(E)-3-cyclopentylprop-2-enoyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate is sourced from PubChem (CID 108920736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).