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

C28H35N3O5 — CID 5459554

IUPACmethyl 4-[(E,4R)-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-5-(2-pyrrolidin-1-ylethylamino)pent-2-enyl]benzoate
SMILESCOC(=O)c1ccc(C(/C=C/[C@@H](C)C(=O)NCCN2CCCC2)NC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C28H35N3O5/c1-21(26(32)29-16-19-31-17-6-7-18-31)10-15-25(23-11-13-24(14-12-23)27(33)35-2)30-28(34)36-20-22-8-4-3-5-9-22/h3-5,8-15,21,25H,6-7,16-20H2,1-2H3,(H,29,32)(H,30,34)/b15-10+/t21-,25?/m1/s1
InChIKeyIMAYAYIEWCZMPI-YYVLWCRNSA-N
MW493.60 g/mol
LogP3.85
Rot. Bonds11

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

methyl 4-[(E,4R)-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-5-(2-pyrrolidin-1-ylethylamino)pent-2-enyl]benzoate (PubChem CID 5459554) has the molecular formula C28H35N3O5 and a molecular weight of 493.60 g/mol. Its IUPAC name is methyl 4-[(E,4R)-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-5-(2-pyrrolidin-1-ylethylamino)pent-2-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E,4R)-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-5-(2-pyrrolidin-1-ylethylamino)pent-2-enyl]benzoate
PubChem CID5459554
Molecular FormulaC28H35N3O5
Molecular Weight493.60 g/mol
Exact Mass493.26
IUPAC Namemethyl 4-[(E,4R)-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-5-(2-pyrrolidin-1-ylethylamino)pent-2-enyl]benzoate
SMILESCOC(=O)c1ccc(C(/C=C/[C@@H](C)C(=O)NCCN2CCCC2)NC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C28H35N3O5/c1-21(26(32)29-16-19-31-17-6-7-18-31)10-15-25(23-11-13-24(14-12-23)27(33)35-2)30-28(34)36-20-22-8-4-3-5-9-22/h3-5,8-15,21,25H,6-7,16-20H2,1-2H3,(H,29,32)(H,30,34)/b15-10+/t21-,25?/m1/s1
InChIKeyIMAYAYIEWCZMPI-YYVLWCRNSA-N
XLogP3.85
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.60
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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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
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SZX 0722-carboxylic acid
CID 139594704
(2S,3S)-3-{4-[3-(ethoxycarbonyl)phenyl]phenyl}-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-aminium; 2,2,2-trifluoroacetate
CID 91895822
(2S,3S)-3-{4-[4-(ethoxycarbonyl)phenyl]phenyl}-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-aminium; 2,2,2-trifluoroacetate
CID 91895833
4-((E)-2-{(S)-2-Methyl-1-[2-(3,3,3-trifluoro-1-isopropyl-2-oxo-propylcarbamoyl)-pyrrolidine-1-carbonyl]-propylcarbamoyl}-vinyl)-benzoic acid ethyl ester
CID 44298993
benzyl N-{4-[(methylamino)carbonyl]benzyl}carbamate
CID 1480002
Methyl 4-[[4-(2-methylpropyl)-2,5-dioxoimidazolidin-1-yl]methyl]benzoate
CID 4792670
4-[(2,4-Dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]benzoic acid methyl ester
CID 2622544
4-[2-(2-Benzyloxycarbonylamino-4-methyl-pentanoylamino)-3-phenyl-propionylamino]-6-carbamoyl-hex-2-enoic acid ethyl ester
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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E,4R)-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-5-(2-pyrrolidin-1-ylethylamino)pent-2-enyl]benzoate?
The IUPAC name of methyl 4-[(E,4R)-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-5-(2-pyrrolidin-1-ylethylamino)pent-2-enyl]benzoate (CID 5459554) is methyl 4-[(E,4R)-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-5-(2-pyrrolidin-1-ylethylamino)pent-2-enyl]benzoate.
What is the SMILES notation for methyl 4-[(E,4R)-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-5-(2-pyrrolidin-1-ylethylamino)pent-2-enyl]benzoate?
The canonical SMILES for methyl 4-[(E,4R)-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-5-(2-pyrrolidin-1-ylethylamino)pent-2-enyl]benzoate is COC(=O)c1ccc(C(/C=C/[C@@H](C)C(=O)NCCN2CCCC2)NC(=O)OCc2ccccc2)cc1.
What is the InChIKey of methyl 4-[(E,4R)-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-5-(2-pyrrolidin-1-ylethylamino)pent-2-enyl]benzoate?
The InChIKey is IMAYAYIEWCZMPI-YYVLWCRNSA-N. The full InChI is InChI=1S/C28H35N3O5/c1-21(26(32)29-16-19-31-17-6-7-18-31)10-15-25(23-11-13-24(14-12-23)27(33)35-2)30-28(34)36-20-22-8-4-3-5-9-22/h3-5,8-15,21,25H,6-7,16-20H2,1-2H3,(H,29,32)(H,30,34)/b15-10+/t21-,25?/m1/s1.
What are the key properties of methyl 4-[(E,4R)-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-5-(2-pyrrolidin-1-ylethylamino)pent-2-enyl]benzoate?
methyl 4-[(E,4R)-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-5-(2-pyrrolidin-1-ylethylamino)pent-2-enyl]benzoate has a molecular weight of 493.60 g/mol, XLogP of 3.85, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E,4R)-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-5-(2-pyrrolidin-1-ylethylamino)pent-2-enyl]benzoate is sourced from PubChem (CID 5459554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).