trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4R)-4-hydroxy-1-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]octanoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate

C23H34F3N3O6 — CID 158384759

IUPACtrans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4R)-4-hydroxy-1-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]octanoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@H](CCCCCC)NC(=O)C(F)(F)F)C(=O)OCC
InChIInChI=1S/C23H34F3N3O6/c1-4-7-8-9-10-16(27-20(33)23(24,25)26)19(32)29-13-15(30)11-17(29)18(31)28-22(12-14(22)5-2)21(34)35-6-3/h5,14-17,30H,2,4,6-13H2,1,3H3,(H,27,33)(H,28,31)/t14-,15-,16+,17+,22-/m1/s1
InChIKeyGWFSDSWNYCVRBM-DBPMHTNYSA-N
MW505.53 g/mol
LogP1.59
Rot. Bonds12

About trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4R)-4-hydroxy-1-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]octanoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate

trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4R)-4-hydroxy-1-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]octanoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate (PubChem CID 158384759) has the molecular formula C23H34F3N3O6 and a molecular weight of 505.53 g/mol. Its IUPAC name is trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4R)-4-hydroxy-1-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]octanoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4R)-4-hydroxy-1-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]octanoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate
PubChem CID158384759
Molecular FormulaC23H34F3N3O6
Molecular Weight505.53 g/mol
Exact Mass505.24
IUPAC Nametrans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4R)-4-hydroxy-1-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]octanoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@H](CCCCCC)NC(=O)C(F)(F)F)C(=O)OCC
InChIInChI=1S/C23H34F3N3O6/c1-4-7-8-9-10-16(27-20(33)23(24,25)26)19(32)29-13-15(30)11-17(29)18(31)28-22(12-14(22)5-2)21(34)35-6-3/h5,14-17,30H,2,4,6-13H2,1,3H3,(H,27,33)(H,28,31)/t14-,15-,16+,17+,22-/m1/s1
InChIKeyGWFSDSWNYCVRBM-DBPMHTNYSA-N
XLogP1.59
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.53
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4R)-4-hydroxy-1-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]octanoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-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 trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4R)-4-hydroxy-1-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]octanoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate?
The IUPAC name of trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4R)-4-hydroxy-1-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]octanoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate (CID 158384759) is trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4R)-4-hydroxy-1-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]octanoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate.
What is the SMILES notation for trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4R)-4-hydroxy-1-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]octanoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate?
The canonical SMILES for trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4R)-4-hydroxy-1-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]octanoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@H](CCCCCC)NC(=O)C(F)(F)F)C(=O)OCC.
What is the InChIKey of trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4R)-4-hydroxy-1-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]octanoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate?
The InChIKey is GWFSDSWNYCVRBM-DBPMHTNYSA-N. The full InChI is InChI=1S/C23H34F3N3O6/c1-4-7-8-9-10-16(27-20(33)23(24,25)26)19(32)29-13-15(30)11-17(29)18(31)28-22(12-14(22)5-2)21(34)35-6-3/h5,14-17,30H,2,4,6-13H2,1,3H3,(H,27,33)(H,28,31)/t14-,15-,16+,17+,22-/m1/s1.
What are the key properties of trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4R)-4-hydroxy-1-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]octanoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate?
trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4R)-4-hydroxy-1-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]octanoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate has a molecular weight of 505.53 g/mol, XLogP of 1.59, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4R)-4-hydroxy-1-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]octanoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate is sourced from PubChem (CID 158384759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).