methyl 4-[(E,4R)-4-methyl-5-(methylamino)-5-oxo-1-(phenylmethoxycarbonylamino)pent-2-enyl]benzoate

C23H26N2O5 — CID 5459553

IUPACmethyl 4-[(E,4R)-4-methyl-5-(methylamino)-5-oxo-1-(phenylmethoxycarbonylamino)pent-2-enyl]benzoate
SMILESCNC(=O)[C@H](C)/C=C/C(NC(=O)OCc1ccccc1)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C23H26N2O5/c1-16(21(26)24-2)9-14-20(18-10-12-19(13-11-18)22(27)29-3)25-23(28)30-15-17-7-5-4-6-8-17/h4-14,16,20H,15H2,1-3H3,(H,24,26)(H,25,28)/b14-9+/t16-,20?/m1/s1
InChIKeyBVEZOYHBNFPUFM-NYRGYODNSA-N
MW410.47 g/mol
LogP3.38
Rot. Bonds8

About methyl 4-[(E,4R)-4-methyl-5-(methylamino)-5-oxo-1-(phenylmethoxycarbonylamino)pent-2-enyl]benzoate

methyl 4-[(E,4R)-4-methyl-5-(methylamino)-5-oxo-1-(phenylmethoxycarbonylamino)pent-2-enyl]benzoate (PubChem CID 5459553) has the molecular formula C23H26N2O5 and a molecular weight of 410.47 g/mol. Its IUPAC name is methyl 4-[(E,4R)-4-methyl-5-(methylamino)-5-oxo-1-(phenylmethoxycarbonylamino)pent-2-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E,4R)-4-methyl-5-(methylamino)-5-oxo-1-(phenylmethoxycarbonylamino)pent-2-enyl]benzoate
PubChem CID5459553
Molecular FormulaC23H26N2O5
Molecular Weight410.47 g/mol
Exact Mass410.18
IUPAC Namemethyl 4-[(E,4R)-4-methyl-5-(methylamino)-5-oxo-1-(phenylmethoxycarbonylamino)pent-2-enyl]benzoate
SMILESCNC(=O)[C@H](C)/C=C/C(NC(=O)OCc1ccccc1)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C23H26N2O5/c1-16(21(26)24-2)9-14-20(18-10-12-19(13-11-18)22(27)29-3)25-23(28)30-15-17-7-5-4-6-8-17/h4-14,16,20H,15H2,1-3H3,(H,24,26)(H,25,28)/b14-9+/t16-,20?/m1/s1
InChIKeyBVEZOYHBNFPUFM-NYRGYODNSA-N
XLogP3.38
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-[(E,4R)-4-methyl-5-(methylamino)-5-oxo-1-(phenylmethoxycarbonylamino)pent-2-enyl]benzoate 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

2-benzamidoethyl Benzoate
CID 5131781
benzyl N-({2-methyl-2-[(propan-2-yl)carbamoyl]cyclopropyl}(phenyl)methyl)carbamate
CID 56947089
N-[(benzyloxy)carbonyl]-L-leucyl-N-{[4-(hydroxycarbamoyl)phenyl]methyl}-L-alaninamide
CID 145865297
4-{2-Oxo-6-phenyl-1-[(3,3,3-trifluoro-1-isopropyl-2-oxo-propylcarbamoyl)-methyl]-1,2-dihydro-pyridin-3-ylcarbamoyloxymethyl}-benzoic acid
CID 10076806
4-((((Benzyloxy)carbonyl)amino)methyl)benzoic acid
CID 1479997
Benzoic acid, 4-[(octadecylamino)carbonyl]-, methyl ester
CID 81781
SZX 0722-carboxylic acid
CID 139594704
Peptidyl ene diones, COOEt
CID 10983274
(2S,3S)-3-{4-[4-(ethoxycarbonyl)phenyl]phenyl}-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-aminium; 2,2,2-trifluoroacetate
CID 91895833
benzyl N-[(R)-[(1S,2S)-2-methyl-2-[(propan-2-yl)carbamoyl]cyclopropyl](phenyl)methyl]carbamate
CID 56947088
methyl 2-[4-[(1R)-1-[(1-acetamidocyclopropanecarbonyl)amino]ethyl]-3-fluorophenyl]-6-fluorobenzoate
CID 16102918
benzyl N-{4-[(methylamino)carbonyl]benzyl}carbamate
CID 1480002

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E,4R)-4-methyl-5-(methylamino)-5-oxo-1-(phenylmethoxycarbonylamino)pent-2-enyl]benzoate?
The IUPAC name of methyl 4-[(E,4R)-4-methyl-5-(methylamino)-5-oxo-1-(phenylmethoxycarbonylamino)pent-2-enyl]benzoate (CID 5459553) is methyl 4-[(E,4R)-4-methyl-5-(methylamino)-5-oxo-1-(phenylmethoxycarbonylamino)pent-2-enyl]benzoate.
What is the SMILES notation for methyl 4-[(E,4R)-4-methyl-5-(methylamino)-5-oxo-1-(phenylmethoxycarbonylamino)pent-2-enyl]benzoate?
The canonical SMILES for methyl 4-[(E,4R)-4-methyl-5-(methylamino)-5-oxo-1-(phenylmethoxycarbonylamino)pent-2-enyl]benzoate is CNC(=O)[C@H](C)/C=C/C(NC(=O)OCc1ccccc1)c1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[(E,4R)-4-methyl-5-(methylamino)-5-oxo-1-(phenylmethoxycarbonylamino)pent-2-enyl]benzoate?
The InChIKey is BVEZOYHBNFPUFM-NYRGYODNSA-N. The full InChI is InChI=1S/C23H26N2O5/c1-16(21(26)24-2)9-14-20(18-10-12-19(13-11-18)22(27)29-3)25-23(28)30-15-17-7-5-4-6-8-17/h4-14,16,20H,15H2,1-3H3,(H,24,26)(H,25,28)/b14-9+/t16-,20?/m1/s1.
What are the key properties of methyl 4-[(E,4R)-4-methyl-5-(methylamino)-5-oxo-1-(phenylmethoxycarbonylamino)pent-2-enyl]benzoate?
methyl 4-[(E,4R)-4-methyl-5-(methylamino)-5-oxo-1-(phenylmethoxycarbonylamino)pent-2-enyl]benzoate has a molecular weight of 410.47 g/mol, XLogP of 3.38, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E,4R)-4-methyl-5-(methylamino)-5-oxo-1-(phenylmethoxycarbonylamino)pent-2-enyl]benzoate is sourced from PubChem (CID 5459553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).