benzyl (2R)-2-(phenylmethoxycarbonylamino)-3-[[7-(trifluoromethyl)thieno[3,2-b]pyridine-2-carbonyl]amino]propanoate

C27H22F3N3O5S — CID 155760352

IUPACbenzyl (2R)-2-(phenylmethoxycarbonylamino)-3-[[7-(trifluoromethyl)thieno[3,2-b]pyridine-2-carbonyl]amino]propanoate
SMILESO=C(N[C@H](CNC(=O)c1cc2nccc(C(F)(F)F)c2s1)C(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C27H22F3N3O5S/c28-27(29,30)19-11-12-31-20-13-22(39-23(19)20)24(34)32-14-21(25(35)37-15-17-7-3-1-4-8-17)33-26(36)38-16-18-9-5-2-6-10-18/h1-13,21H,14-16H2,(H,32,34)(H,33,36)/t21-/m1/s1
InChIKeyHJLKYXLTXGUHSL-OAQYLSRUSA-N
MW557.55 g/mol
LogP5.08
Rot. Bonds9

About benzyl (2R)-2-(phenylmethoxycarbonylamino)-3-[[7-(trifluoromethyl)thieno[3,2-b]pyridine-2-carbonyl]amino]propanoate

benzyl (2R)-2-(phenylmethoxycarbonylamino)-3-[[7-(trifluoromethyl)thieno[3,2-b]pyridine-2-carbonyl]amino]propanoate (PubChem CID 155760352) has the molecular formula C27H22F3N3O5S and a molecular weight of 557.55 g/mol. Its IUPAC name is benzyl (2R)-2-(phenylmethoxycarbonylamino)-3-[[7-(trifluoromethyl)thieno[3,2-b]pyridine-2-carbonyl]amino]propanoate.

Molecular Properties

Compound Namebenzyl (2R)-2-(phenylmethoxycarbonylamino)-3-[[7-(trifluoromethyl)thieno[3,2-b]pyridine-2-carbonyl]amino]propanoate
PubChem CID155760352
Molecular FormulaC27H22F3N3O5S
Molecular Weight557.55 g/mol
Exact Mass557.12
IUPAC Namebenzyl (2R)-2-(phenylmethoxycarbonylamino)-3-[[7-(trifluoromethyl)thieno[3,2-b]pyridine-2-carbonyl]amino]propanoate
SMILESO=C(N[C@H](CNC(=O)c1cc2nccc(C(F)(F)F)c2s1)C(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C27H22F3N3O5S/c28-27(29,30)19-11-12-31-20-13-22(39-23(19)20)24(34)32-14-21(25(35)37-15-17-7-3-1-4-8-17)33-26(36)38-16-18-9-5-2-6-10-18/h1-13,21H,14-16H2,(H,32,34)(H,33,36)/t21-/m1/s1
InChIKeyHJLKYXLTXGUHSL-OAQYLSRUSA-N
XLogP5.08
TPSA106.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.55
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-(phenylmethoxycarbonylamino)-3-[[7-(trifluoromethyl)thieno[3,2-b]pyridine-2-carbonyl]amino]propanoate?
The IUPAC name of benzyl (2R)-2-(phenylmethoxycarbonylamino)-3-[[7-(trifluoromethyl)thieno[3,2-b]pyridine-2-carbonyl]amino]propanoate (CID 155760352) is benzyl (2R)-2-(phenylmethoxycarbonylamino)-3-[[7-(trifluoromethyl)thieno[3,2-b]pyridine-2-carbonyl]amino]propanoate.
What is the SMILES notation for benzyl (2R)-2-(phenylmethoxycarbonylamino)-3-[[7-(trifluoromethyl)thieno[3,2-b]pyridine-2-carbonyl]amino]propanoate?
The canonical SMILES for benzyl (2R)-2-(phenylmethoxycarbonylamino)-3-[[7-(trifluoromethyl)thieno[3,2-b]pyridine-2-carbonyl]amino]propanoate is O=C(N[C@H](CNC(=O)c1cc2nccc(C(F)(F)F)c2s1)C(=O)OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of benzyl (2R)-2-(phenylmethoxycarbonylamino)-3-[[7-(trifluoromethyl)thieno[3,2-b]pyridine-2-carbonyl]amino]propanoate?
The InChIKey is HJLKYXLTXGUHSL-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H22F3N3O5S/c28-27(29,30)19-11-12-31-20-13-22(39-23(19)20)24(34)32-14-21(25(35)37-15-17-7-3-1-4-8-17)33-26(36)38-16-18-9-5-2-6-10-18/h1-13,21H,14-16H2,(H,32,34)(H,33,36)/t21-/m1/s1.
What are the key properties of benzyl (2R)-2-(phenylmethoxycarbonylamino)-3-[[7-(trifluoromethyl)thieno[3,2-b]pyridine-2-carbonyl]amino]propanoate?
benzyl (2R)-2-(phenylmethoxycarbonylamino)-3-[[7-(trifluoromethyl)thieno[3,2-b]pyridine-2-carbonyl]amino]propanoate has a molecular weight of 557.55 g/mol, XLogP of 5.08, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-2-(phenylmethoxycarbonylamino)-3-[[7-(trifluoromethyl)thieno[3,2-b]pyridine-2-carbonyl]amino]propanoate is sourced from PubChem (CID 155760352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).