methyl (4S)-1-(2,2-diphenylacetyl)-4-[[(E)-3-phenylprop-2-enoyl]amino]pyrrolidine-2-carboxylate

C29H28N2O4 — CID 129035864

IUPACmethyl (4S)-1-(2,2-diphenylacetyl)-4-[[(E)-3-phenylprop-2-enoyl]amino]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1C[C@H](NC(=O)/C=C/c2ccccc2)CN1C(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H28N2O4/c1-35-29(34)25-19-24(30-26(32)18-17-21-11-5-2-6-12-21)20-31(25)28(33)27(22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-18,24-25,27H,19-20H2,1H3,(H,30,32)/b18-17+/t24-,25?/m0/s1
InChIKeyGCBZBUNSRSTFHA-MVIWYDPTSA-N
MW468.55 g/mol
LogP3.79
Rot. Bonds7

About methyl (4S)-1-(2,2-diphenylacetyl)-4-[[(E)-3-phenylprop-2-enoyl]amino]pyrrolidine-2-carboxylate

methyl (4S)-1-(2,2-diphenylacetyl)-4-[[(E)-3-phenylprop-2-enoyl]amino]pyrrolidine-2-carboxylate (PubChem CID 129035864) has the molecular formula C29H28N2O4 and a molecular weight of 468.55 g/mol. Its IUPAC name is methyl (4S)-1-(2,2-diphenylacetyl)-4-[[(E)-3-phenylprop-2-enoyl]amino]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-1-(2,2-diphenylacetyl)-4-[[(E)-3-phenylprop-2-enoyl]amino]pyrrolidine-2-carboxylate
PubChem CID129035864
Molecular FormulaC29H28N2O4
Molecular Weight468.55 g/mol
Exact Mass468.20
IUPAC Namemethyl (4S)-1-(2,2-diphenylacetyl)-4-[[(E)-3-phenylprop-2-enoyl]amino]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1C[C@H](NC(=O)/C=C/c2ccccc2)CN1C(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H28N2O4/c1-35-29(34)25-19-24(30-26(32)18-17-21-11-5-2-6-12-21)20-31(25)28(33)27(22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-18,24-25,27H,19-20H2,1H3,(H,30,32)/b18-17+/t24-,25?/m0/s1
InChIKeyGCBZBUNSRSTFHA-MVIWYDPTSA-N
XLogP3.79
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.55
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethane;methyl 1-(2,2-diphenylacetyl)-4-hydroxypyrrolidine-2-carboxylate
CID 145121615
methyl 4-benzoylsulfanyl-1-(2,2-diphenylacetyl)pyrrolidine-2-carboxylate
CID 123354705
lithium;(2S,4S)-1-(2,2-diphenylacetyl)-4-(2-phenylethylamino)pyrrolidine-2-carboxylic acid;methane;methyl (2S,4S)-1-(2,2-diphenylacetyl)-4-(2-phenylethylamino)pyrrolidine-2-carboxylate;hydroxide;hydrate
CID 160947107
(2S,4S)-1-(2,2-diphenylacetyl)-4-(3,3-diphenylpropanoylamino)pyrrolidine-2-carboxylic acid
CID 146676243
(2S,4S)-1-[3-(3,4-dimethoxyphenyl)propanoyl]-N-hydroxy-4-[[(E)-3-phenylprop-2-enoyl]amino]pyrrolidine-2-carboxamide
CID 25147252
methyl 4-hydroxy-1-(2-methoxy-2-phenylacetyl)pyrrolidine-2-carboxylate
CID 115971364
methyl (2S,4S)-4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-1-(3,4,5-trimethoxybenzoyl)pyrrolidine-2-carboxylate
CID 141116158
methyl (4S)-1-(2,2-diphenylacetyl)-4-[[(1R)-2-phenylcyclopropyl]methoxy]pyrrolidine-2-carboxylate
CID 129161561
methyl 1-(2,2-diphenylacetyl)-4-[methyl(4-phenylbutyl)amino]pyrrolidine-2-carboxylate
CID 123610016
3-(3-phenylprop-2-enoylamino)cyclopentane-1-carboxylic acid
CID 77110063
lithium;(2S,4S)-1-(2,2-diphenylacetyl)-4-[methyl(propyl)amino]pyrrolidine-2-carboxylic acid;methyl (2S,4S)-1-(2,2-diphenylacetyl)-4-[methyl(propyl)amino]pyrrolidine-2-carboxylate;hydroxide;hydrate
CID 160578062
(E)-N-cycloheptyl-3-phenylprop-2-enamide
CID 6027758

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-1-(2,2-diphenylacetyl)-4-[[(E)-3-phenylprop-2-enoyl]amino]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (4S)-1-(2,2-diphenylacetyl)-4-[[(E)-3-phenylprop-2-enoyl]amino]pyrrolidine-2-carboxylate (CID 129035864) is methyl (4S)-1-(2,2-diphenylacetyl)-4-[[(E)-3-phenylprop-2-enoyl]amino]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (4S)-1-(2,2-diphenylacetyl)-4-[[(E)-3-phenylprop-2-enoyl]amino]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (4S)-1-(2,2-diphenylacetyl)-4-[[(E)-3-phenylprop-2-enoyl]amino]pyrrolidine-2-carboxylate is COC(=O)C1C[C@H](NC(=O)/C=C/c2ccccc2)CN1C(=O)C(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl (4S)-1-(2,2-diphenylacetyl)-4-[[(E)-3-phenylprop-2-enoyl]amino]pyrrolidine-2-carboxylate?
The InChIKey is GCBZBUNSRSTFHA-MVIWYDPTSA-N. The full InChI is InChI=1S/C29H28N2O4/c1-35-29(34)25-19-24(30-26(32)18-17-21-11-5-2-6-12-21)20-31(25)28(33)27(22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-18,24-25,27H,19-20H2,1H3,(H,30,32)/b18-17+/t24-,25?/m0/s1.
What are the key properties of methyl (4S)-1-(2,2-diphenylacetyl)-4-[[(E)-3-phenylprop-2-enoyl]amino]pyrrolidine-2-carboxylate?
methyl (4S)-1-(2,2-diphenylacetyl)-4-[[(E)-3-phenylprop-2-enoyl]amino]pyrrolidine-2-carboxylate has a molecular weight of 468.55 g/mol, XLogP of 3.79, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-1-(2,2-diphenylacetyl)-4-[[(E)-3-phenylprop-2-enoyl]amino]pyrrolidine-2-carboxylate is sourced from PubChem (CID 129035864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).