benzyl (2R,3S)-2-[(2R)-1-ethoxy-1-oxopent-4-en-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]pyrrolidine-1-carboxylate

C27H38N2O6 — CID 44523470

IUPACbenzyl (2R,3S)-2-[(2R)-1-ethoxy-1-oxopent-4-en-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]pyrrolidine-1-carboxylate
SMILESC=CC[C@@H](C(=O)OCC)[C@@H]1[C@@H](N(CC=C)C(=O)OC(C)(C)C)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C27H38N2O6/c1-7-13-21(24(30)33-9-3)23-22(28(17-8-2)26(32)35-27(4,5)6)16-18-29(23)25(31)34-19-20-14-11-10-12-15-20/h7-8,10-12,14-15,21-23H,1-2,9,13,16-19H2,3-6H3/t21-,22+,23-/m1/s1
InChIKeyLVKUXZKGUVFYSD-XPWALMASSA-N
MW486.61 g/mol
LogP4.94
Rot. Bonds10

About benzyl (2R,3S)-2-[(2R)-1-ethoxy-1-oxopent-4-en-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]pyrrolidine-1-carboxylate

benzyl (2R,3S)-2-[(2R)-1-ethoxy-1-oxopent-4-en-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]pyrrolidine-1-carboxylate (PubChem CID 44523470) has the molecular formula C27H38N2O6 and a molecular weight of 486.61 g/mol. Its IUPAC name is benzyl (2R,3S)-2-[(2R)-1-ethoxy-1-oxopent-4-en-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R,3S)-2-[(2R)-1-ethoxy-1-oxopent-4-en-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]pyrrolidine-1-carboxylate
PubChem CID44523470
Molecular FormulaC27H38N2O6
Molecular Weight486.61 g/mol
Exact Mass486.27
IUPAC Namebenzyl (2R,3S)-2-[(2R)-1-ethoxy-1-oxopent-4-en-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]pyrrolidine-1-carboxylate
SMILESC=CC[C@@H](C(=O)OCC)[C@@H]1[C@@H](N(CC=C)C(=O)OC(C)(C)C)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C27H38N2O6/c1-7-13-21(24(30)33-9-3)23-22(28(17-8-2)26(32)35-27(4,5)6)16-18-29(23)25(31)34-19-20-14-11-10-12-15-20/h7-8,10-12,14-15,21-23H,1-2,9,13,16-19H2,3-6H3/t21-,22+,23-/m1/s1
InChIKeyLVKUXZKGUVFYSD-XPWALMASSA-N
XLogP4.94
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.61
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze benzyl (2R,3S)-2-[(2R)-1-ethoxy-1-oxopent-4-en-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]pyrrolidine-1-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl (2R,3S)-2-[(2R)-1-ethoxy-1-oxopent-4-en-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2R,3S)-2-[(2R)-1-ethoxy-1-oxopent-4-en-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]pyrrolidine-1-carboxylate (CID 44523470) is benzyl (2R,3S)-2-[(2R)-1-ethoxy-1-oxopent-4-en-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2R,3S)-2-[(2R)-1-ethoxy-1-oxopent-4-en-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2R,3S)-2-[(2R)-1-ethoxy-1-oxopent-4-en-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]pyrrolidine-1-carboxylate is C=CC[C@@H](C(=O)OCC)[C@@H]1[C@@H](N(CC=C)C(=O)OC(C)(C)C)CCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R,3S)-2-[(2R)-1-ethoxy-1-oxopent-4-en-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]pyrrolidine-1-carboxylate?
The InChIKey is LVKUXZKGUVFYSD-XPWALMASSA-N. The full InChI is InChI=1S/C27H38N2O6/c1-7-13-21(24(30)33-9-3)23-22(28(17-8-2)26(32)35-27(4,5)6)16-18-29(23)25(31)34-19-20-14-11-10-12-15-20/h7-8,10-12,14-15,21-23H,1-2,9,13,16-19H2,3-6H3/t21-,22+,23-/m1/s1.
What are the key properties of benzyl (2R,3S)-2-[(2R)-1-ethoxy-1-oxopent-4-en-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]pyrrolidine-1-carboxylate?
benzyl (2R,3S)-2-[(2R)-1-ethoxy-1-oxopent-4-en-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]pyrrolidine-1-carboxylate has a molecular weight of 486.61 g/mol, XLogP of 4.94, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R,3S)-2-[(2R)-1-ethoxy-1-oxopent-4-en-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 44523470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).