ethyl (2R)-2-methoxy-1-[(2R)-3-(4-phenylphenyl)-2-(2H-triazole-4-carbonylamino)propyl]cyclopropane-1-carboxylate

C25H28N4O4 — CID 163563514

IUPACethyl (2R)-2-methoxy-1-[(2R)-3-(4-phenylphenyl)-2-(2H-triazole-4-carbonylamino)propyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(C[C@@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)c2cn[nH]n2)C[C@H]1OC
InChIInChI=1S/C25H28N4O4/c1-3-33-24(31)25(15-22(25)32-2)14-20(27-23(30)21-16-26-29-28-21)13-17-9-11-19(12-10-17)18-7-5-4-6-8-18/h4-12,16,20,22H,3,13-15H2,1-2H3,(H,27,30)(H,26,28,29)/t20-,22-,25?/m1/s1
InChIKeyFTGWUSRVPBQWAA-OBNZWGTRSA-N
MW448.52 g/mol
LogP3.17
Rot. Bonds10

About ethyl (2R)-2-methoxy-1-[(2R)-3-(4-phenylphenyl)-2-(2H-triazole-4-carbonylamino)propyl]cyclopropane-1-carboxylate

ethyl (2R)-2-methoxy-1-[(2R)-3-(4-phenylphenyl)-2-(2H-triazole-4-carbonylamino)propyl]cyclopropane-1-carboxylate (PubChem CID 163563514) has the molecular formula C25H28N4O4 and a molecular weight of 448.52 g/mol. Its IUPAC name is ethyl (2R)-2-methoxy-1-[(2R)-3-(4-phenylphenyl)-2-(2H-triazole-4-carbonylamino)propyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl (2R)-2-methoxy-1-[(2R)-3-(4-phenylphenyl)-2-(2H-triazole-4-carbonylamino)propyl]cyclopropane-1-carboxylate
PubChem CID163563514
Molecular FormulaC25H28N4O4
Molecular Weight448.52 g/mol
Exact Mass448.21
IUPAC Nameethyl (2R)-2-methoxy-1-[(2R)-3-(4-phenylphenyl)-2-(2H-triazole-4-carbonylamino)propyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(C[C@@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)c2cn[nH]n2)C[C@H]1OC
InChIInChI=1S/C25H28N4O4/c1-3-33-24(31)25(15-22(25)32-2)14-20(27-23(30)21-16-26-29-28-21)13-17-9-11-19(12-10-17)18-7-5-4-6-8-18/h4-12,16,20,22H,3,13-15H2,1-2H3,(H,27,30)(H,26,28,29)/t20-,22-,25?/m1/s1
InChIKeyFTGWUSRVPBQWAA-OBNZWGTRSA-N
XLogP3.17
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-methoxy-1-[(2R)-3-(4-phenylphenyl)-2-(2H-triazole-4-carbonylamino)propyl]cyclopropane-1-carboxylate?
The IUPAC name of ethyl (2R)-2-methoxy-1-[(2R)-3-(4-phenylphenyl)-2-(2H-triazole-4-carbonylamino)propyl]cyclopropane-1-carboxylate (CID 163563514) is ethyl (2R)-2-methoxy-1-[(2R)-3-(4-phenylphenyl)-2-(2H-triazole-4-carbonylamino)propyl]cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl (2R)-2-methoxy-1-[(2R)-3-(4-phenylphenyl)-2-(2H-triazole-4-carbonylamino)propyl]cyclopropane-1-carboxylate?
The canonical SMILES for ethyl (2R)-2-methoxy-1-[(2R)-3-(4-phenylphenyl)-2-(2H-triazole-4-carbonylamino)propyl]cyclopropane-1-carboxylate is CCOC(=O)C1(C[C@@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)c2cn[nH]n2)C[C@H]1OC.
What is the InChIKey of ethyl (2R)-2-methoxy-1-[(2R)-3-(4-phenylphenyl)-2-(2H-triazole-4-carbonylamino)propyl]cyclopropane-1-carboxylate?
The InChIKey is FTGWUSRVPBQWAA-OBNZWGTRSA-N. The full InChI is InChI=1S/C25H28N4O4/c1-3-33-24(31)25(15-22(25)32-2)14-20(27-23(30)21-16-26-29-28-21)13-17-9-11-19(12-10-17)18-7-5-4-6-8-18/h4-12,16,20,22H,3,13-15H2,1-2H3,(H,27,30)(H,26,28,29)/t20-,22-,25?/m1/s1.
What are the key properties of ethyl (2R)-2-methoxy-1-[(2R)-3-(4-phenylphenyl)-2-(2H-triazole-4-carbonylamino)propyl]cyclopropane-1-carboxylate?
ethyl (2R)-2-methoxy-1-[(2R)-3-(4-phenylphenyl)-2-(2H-triazole-4-carbonylamino)propyl]cyclopropane-1-carboxylate has a molecular weight of 448.52 g/mol, XLogP of 3.17, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-methoxy-1-[(2R)-3-(4-phenylphenyl)-2-(2H-triazole-4-carbonylamino)propyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 163563514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).