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

C28H35N3O5 — CID 5459540

IUPACmethyl 4-[(E,4R)-2,4-dimethyl-5-(4-methylpiperazin-1-yl)-5-oxo-1-(phenylmethoxycarbonylamino)pent-2-enyl]benzoate
SMILESCOC(=O)c1ccc(C(NC(=O)OCc2ccccc2)/C(C)=C/[C@@H](C)C(=O)N2CCN(C)CC2)cc1
InChIInChI=1S/C28H35N3O5/c1-20(18-21(2)26(32)31-16-14-30(3)15-17-31)25(23-10-12-24(13-11-23)27(33)35-4)29-28(34)36-19-22-8-6-5-7-9-22/h5-13,18,21,25H,14-17,19H2,1-4H3,(H,29,34)/b20-18+/t21-,25?/m1/s1
InChIKeyDLKZTHMEARVNFP-IUDUWHHHSA-N
MW493.60 g/mol
LogP3.80
Rot. Bonds8

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

methyl 4-[(E,4R)-2,4-dimethyl-5-(4-methylpiperazin-1-yl)-5-oxo-1-(phenylmethoxycarbonylamino)pent-2-enyl]benzoate (PubChem CID 5459540) has the molecular formula C28H35N3O5 and a molecular weight of 493.60 g/mol. Its IUPAC name is methyl 4-[(E,4R)-2,4-dimethyl-5-(4-methylpiperazin-1-yl)-5-oxo-1-(phenylmethoxycarbonylamino)pent-2-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E,4R)-2,4-dimethyl-5-(4-methylpiperazin-1-yl)-5-oxo-1-(phenylmethoxycarbonylamino)pent-2-enyl]benzoate
PubChem CID5459540
Molecular FormulaC28H35N3O5
Molecular Weight493.60 g/mol
Exact Mass493.26
IUPAC Namemethyl 4-[(E,4R)-2,4-dimethyl-5-(4-methylpiperazin-1-yl)-5-oxo-1-(phenylmethoxycarbonylamino)pent-2-enyl]benzoate
SMILESCOC(=O)c1ccc(C(NC(=O)OCc2ccccc2)/C(C)=C/[C@@H](C)C(=O)N2CCN(C)CC2)cc1
InChIInChI=1S/C28H35N3O5/c1-20(18-21(2)26(32)31-16-14-30(3)15-17-31)25(23-10-12-24(13-11-23)27(33)35-4)29-28(34)36-19-22-8-6-5-7-9-22/h5-13,18,21,25H,14-17,19H2,1-4H3,(H,29,34)/b20-18+/t21-,25?/m1/s1
InChIKeyDLKZTHMEARVNFP-IUDUWHHHSA-N
XLogP3.80
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.60
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-[(E,4R)-2,4-dimethyl-5-(4-methylpiperazin-1-yl)-5-oxo-1-(phenylmethoxycarbonylamino)pent-2-enyl]benzoate with MolForge

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Related Compounds

N-[(benzyloxy)carbonyl]-L-leucyl-N-{[4-(hydroxycarbamoyl)phenyl]methyl}-L-alaninamide
CID 145865297
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CID 10076806
4-((((Benzyloxy)carbonyl)amino)methyl)benzoic acid
CID 1479997
Benzoic acid, 4-[(octadecylamino)carbonyl]-, methyl ester
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SZX 0722-carboxylic acid
CID 139594704
(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 1-((4S)-4-(cyclobutanecarboxamido)-4-phenylbutan-2-yl)piperidin-4-yl(ethyl)carbamate
CID 44590752
benzyl N-{4-[(methylamino)carbonyl]benzyl}carbamate
CID 1480002
4-[2-(2-Benzyloxycarbonylamino-4-methyl-pentanoylamino)-3-phenyl-propionylamino]-6-carbamoyl-hex-2-enoic acid ethyl ester
CID 6476901
(E)-(S)-4-[(S)-2-((S)-2-Benzyloxycarbonylamino-4-methyl-pentanoylamino)-3-phenyl-propionylamino]-5-((S)-2-oxo-piperidin-3-yl)-pent-2-enoic acid ethyl ester
CID 6478226
ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-2-(benzyloxycarbonylamino)-3-methyl-butanoyl]amino]-3-phenyl-propanoyl]amino]-7-oxo-hept-2-enoate
CID 6478266
[2''-(3-Methyl-butylcarbamoyl)-biphenyl-2-ylmethyl]-carbamic acid benzyl ester
CID 9932430

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E,4R)-2,4-dimethyl-5-(4-methylpiperazin-1-yl)-5-oxo-1-(phenylmethoxycarbonylamino)pent-2-enyl]benzoate?
The IUPAC name of methyl 4-[(E,4R)-2,4-dimethyl-5-(4-methylpiperazin-1-yl)-5-oxo-1-(phenylmethoxycarbonylamino)pent-2-enyl]benzoate (CID 5459540) is methyl 4-[(E,4R)-2,4-dimethyl-5-(4-methylpiperazin-1-yl)-5-oxo-1-(phenylmethoxycarbonylamino)pent-2-enyl]benzoate.
What is the SMILES notation for methyl 4-[(E,4R)-2,4-dimethyl-5-(4-methylpiperazin-1-yl)-5-oxo-1-(phenylmethoxycarbonylamino)pent-2-enyl]benzoate?
The canonical SMILES for methyl 4-[(E,4R)-2,4-dimethyl-5-(4-methylpiperazin-1-yl)-5-oxo-1-(phenylmethoxycarbonylamino)pent-2-enyl]benzoate is COC(=O)c1ccc(C(NC(=O)OCc2ccccc2)/C(C)=C/[C@@H](C)C(=O)N2CCN(C)CC2)cc1.
What is the InChIKey of methyl 4-[(E,4R)-2,4-dimethyl-5-(4-methylpiperazin-1-yl)-5-oxo-1-(phenylmethoxycarbonylamino)pent-2-enyl]benzoate?
The InChIKey is DLKZTHMEARVNFP-IUDUWHHHSA-N. The full InChI is InChI=1S/C28H35N3O5/c1-20(18-21(2)26(32)31-16-14-30(3)15-17-31)25(23-10-12-24(13-11-23)27(33)35-4)29-28(34)36-19-22-8-6-5-7-9-22/h5-13,18,21,25H,14-17,19H2,1-4H3,(H,29,34)/b20-18+/t21-,25?/m1/s1.
What are the key properties of methyl 4-[(E,4R)-2,4-dimethyl-5-(4-methylpiperazin-1-yl)-5-oxo-1-(phenylmethoxycarbonylamino)pent-2-enyl]benzoate?
methyl 4-[(E,4R)-2,4-dimethyl-5-(4-methylpiperazin-1-yl)-5-oxo-1-(phenylmethoxycarbonylamino)pent-2-enyl]benzoate has a molecular weight of 493.60 g/mol, XLogP of 3.80, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E,4R)-2,4-dimethyl-5-(4-methylpiperazin-1-yl)-5-oxo-1-(phenylmethoxycarbonylamino)pent-2-enyl]benzoate is sourced from PubChem (CID 5459540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).