ethyl (2S,3R)-1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-3-[(1R)-1-[2-(2-methylpropanoyloxymethoxycarbonylamino)-4-pyridinyl]ethyl]-4-oxoazetidine-2-carboxylate

C28H37F3N4O8 — CID 144900024

IUPACethyl (2S,3R)-1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-3-[(1R)-1-[2-(2-methylpropanoyloxymethoxycarbonylamino)-4-pyridinyl]ethyl]-4-oxoazetidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H]([C@@H](C)c2ccnc(NC(=O)OCOC(=O)C(C)C)c2)C(=O)N1C(=O)NC(C1CCCCC1)C(F)(F)F
InChIInChI=1S/C28H37F3N4O8/c1-5-41-25(38)21-20(23(36)35(21)26(39)34-22(28(29,30)31)17-9-7-6-8-10-17)16(4)18-11-12-32-19(13-18)33-27(40)43-14-42-24(37)15(2)3/h11-13,15-17,20-22H,5-10,14H2,1-4H3,(H,34,39)(H,32,33,40)/t16-,20+,21-,22?/m0/s1
InChIKeyXBYCPXDYXYHIDF-TYDZZAGYSA-N
MW614.62 g/mol
LogP4.50
Rot. Bonds10

About ethyl (2S,3R)-1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-3-[(1R)-1-[2-(2-methylpropanoyloxymethoxycarbonylamino)-4-pyridinyl]ethyl]-4-oxoazetidine-2-carboxylate

ethyl (2S,3R)-1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-3-[(1R)-1-[2-(2-methylpropanoyloxymethoxycarbonylamino)-4-pyridinyl]ethyl]-4-oxoazetidine-2-carboxylate (PubChem CID 144900024) has the molecular formula C28H37F3N4O8 and a molecular weight of 614.62 g/mol. Its IUPAC name is ethyl (2S,3R)-1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-3-[(1R)-1-[2-(2-methylpropanoyloxymethoxycarbonylamino)-4-pyridinyl]ethyl]-4-oxoazetidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3R)-1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-3-[(1R)-1-[2-(2-methylpropanoyloxymethoxycarbonylamino)-4-pyridinyl]ethyl]-4-oxoazetidine-2-carboxylate
PubChem CID144900024
Molecular FormulaC28H37F3N4O8
Molecular Weight614.62 g/mol
Exact Mass614.26
IUPAC Nameethyl (2S,3R)-1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-3-[(1R)-1-[2-(2-methylpropanoyloxymethoxycarbonylamino)-4-pyridinyl]ethyl]-4-oxoazetidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H]([C@@H](C)c2ccnc(NC(=O)OCOC(=O)C(C)C)c2)C(=O)N1C(=O)NC(C1CCCCC1)C(F)(F)F
InChIInChI=1S/C28H37F3N4O8/c1-5-41-25(38)21-20(23(36)35(21)26(39)34-22(28(29,30)31)17-9-7-6-8-10-17)16(4)18-11-12-32-19(13-18)33-27(40)43-14-42-24(37)15(2)3/h11-13,15-17,20-22H,5-10,14H2,1-4H3,(H,34,39)(H,32,33,40)/t16-,20+,21-,22?/m0/s1
InChIKeyXBYCPXDYXYHIDF-TYDZZAGYSA-N
XLogP4.50
TPSA153.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.62
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze ethyl (2S,3R)-1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-3-[(1R)-1-[2-(2-methylpropanoyloxymethoxycarbonylamino)-4-pyridinyl]ethyl]-4-oxoazetidine-2-carboxylate with MolForge

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Related Compounds

Frunexian
CID 118291958
(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[4-(2,4-dimethylpentan-3-yloxycarbonyl)piperazine-1-carbonyl]-4-oxoazetidine-2-carboxylic acid
CID 44311168
(2S,3R)-3-[(6-amino-3-pyridinyl)methyl]-1-[4-(2,4-dimethylpentan-3-yloxycarbonyl)piperazine-1-carbonyl]-4-oxoazetidine-2-carboxylic acid
CID 44311219
(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[[(1R)-1-phenylpropyl]carbamoyl]azetidine-2-carboxylic acid
CID 118300326
US11345679, Example 16
CID 139548890
US11345679, Example 42
CID 155788317
Frunexian hydrochloride
CID 156770482
methyl (2S,3R)-4-oxo-1-[[(1R)-1-phenylethyl]carbamoyl]-3-[[(1R)-1-phenylethyl]carbamoyl-[[2-[(2,2,2-trifluoroacetyl)amino]-4-pyridinyl]methyl]amino]azetidine-2-carboxylate
CID 57589766
2,2,2-trifluoro-N-[4-[[[(2S,3R)-2-methoxycarbonyl-4-oxo-1-[[(1R)-1-phenylethyl]carbamoyl]azetidin-3-yl]-[[(1R)-1-phenylethyl]carbamoyl]amino]methyl]-2-pyridinyl]ethanimidate
CID 57731408
(2S,3R)-3-[(2-aminopyridin-4-yl)methyl]-4-oxo-1-(phenylcarbamoyl)azetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
CID 68599229
3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
CID 68600783
(2S,3R)-3-[(2-aminopyridin-4-yl)methyl]-2-(morpholine-4-carbonyl)-4-oxo-N-[(1R)-1-phenylethyl]azetidine-1-carboxamide;2,2,2-trifluoroacetic acid
CID 68600788

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R)-1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-3-[(1R)-1-[2-(2-methylpropanoyloxymethoxycarbonylamino)-4-pyridinyl]ethyl]-4-oxoazetidine-2-carboxylate?
The IUPAC name of ethyl (2S,3R)-1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-3-[(1R)-1-[2-(2-methylpropanoyloxymethoxycarbonylamino)-4-pyridinyl]ethyl]-4-oxoazetidine-2-carboxylate (CID 144900024) is ethyl (2S,3R)-1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-3-[(1R)-1-[2-(2-methylpropanoyloxymethoxycarbonylamino)-4-pyridinyl]ethyl]-4-oxoazetidine-2-carboxylate.
What is the SMILES notation for ethyl (2S,3R)-1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-3-[(1R)-1-[2-(2-methylpropanoyloxymethoxycarbonylamino)-4-pyridinyl]ethyl]-4-oxoazetidine-2-carboxylate?
The canonical SMILES for ethyl (2S,3R)-1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-3-[(1R)-1-[2-(2-methylpropanoyloxymethoxycarbonylamino)-4-pyridinyl]ethyl]-4-oxoazetidine-2-carboxylate is CCOC(=O)[C@@H]1[C@@H]([C@@H](C)c2ccnc(NC(=O)OCOC(=O)C(C)C)c2)C(=O)N1C(=O)NC(C1CCCCC1)C(F)(F)F.
What is the InChIKey of ethyl (2S,3R)-1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-3-[(1R)-1-[2-(2-methylpropanoyloxymethoxycarbonylamino)-4-pyridinyl]ethyl]-4-oxoazetidine-2-carboxylate?
The InChIKey is XBYCPXDYXYHIDF-TYDZZAGYSA-N. The full InChI is InChI=1S/C28H37F3N4O8/c1-5-41-25(38)21-20(23(36)35(21)26(39)34-22(28(29,30)31)17-9-7-6-8-10-17)16(4)18-11-12-32-19(13-18)33-27(40)43-14-42-24(37)15(2)3/h11-13,15-17,20-22H,5-10,14H2,1-4H3,(H,34,39)(H,32,33,40)/t16-,20+,21-,22?/m0/s1.
What are the key properties of ethyl (2S,3R)-1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-3-[(1R)-1-[2-(2-methylpropanoyloxymethoxycarbonylamino)-4-pyridinyl]ethyl]-4-oxoazetidine-2-carboxylate?
ethyl (2S,3R)-1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-3-[(1R)-1-[2-(2-methylpropanoyloxymethoxycarbonylamino)-4-pyridinyl]ethyl]-4-oxoazetidine-2-carboxylate has a molecular weight of 614.62 g/mol, XLogP of 4.50, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R)-1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-3-[(1R)-1-[2-(2-methylpropanoyloxymethoxycarbonylamino)-4-pyridinyl]ethyl]-4-oxoazetidine-2-carboxylate is sourced from PubChem (CID 144900024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).