(4-methoxyphenyl)methyl (2S,3R)-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxo-1-[[(1S)-2,2,2-trifluoro-1-phenylethyl]carbamoyl]azetidine-2-carboxylate

C40H41F3N4O8 — CID 118292127

IUPAC(4-methoxyphenyl)methyl (2S,3R)-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxo-1-[[(1S)-2,2,2-trifluoro-1-phenylethyl]carbamoyl]azetidine-2-carboxylate
SMILESCOc1ccc(COC(=O)[C@@H]2[C@@H](Cc3ccnc(N(Cc4ccc(OC)cc4)C(=O)OC(C)(C)C)c3)C(=O)N2C(=O)N[C@@H](c2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C40H41F3N4O8/c1-39(2,3)55-38(51)46(23-25-11-15-29(52-4)16-12-25)32-22-27(19-20-44-32)21-31-33(36(49)54-24-26-13-17-30(53-5)18-14-26)47(35(31)48)37(50)45-34(40(41,42)43)28-9-7-6-8-10-28/h6-20,22,31,33-34H,21,23-24H2,1-5H3,(H,45,50)/t31-,33+,34+/m1/s1
InChIKeyNEDPIFBROKWNQP-BJJUCXOISA-N
MW762.78 g/mol
LogP7.17
Rot. Bonds12

About (4-methoxyphenyl)methyl (2S,3R)-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxo-1-[[(1S)-2,2,2-trifluoro-1-phenylethyl]carbamoyl]azetidine-2-carboxylate

(4-methoxyphenyl)methyl (2S,3R)-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxo-1-[[(1S)-2,2,2-trifluoro-1-phenylethyl]carbamoyl]azetidine-2-carboxylate (PubChem CID 118292127) has the molecular formula C40H41F3N4O8 and a molecular weight of 762.78 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (2S,3R)-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxo-1-[[(1S)-2,2,2-trifluoro-1-phenylethyl]carbamoyl]azetidine-2-carboxylate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl (2S,3R)-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxo-1-[[(1S)-2,2,2-trifluoro-1-phenylethyl]carbamoyl]azetidine-2-carboxylate
PubChem CID118292127
Molecular FormulaC40H41F3N4O8
Molecular Weight762.78 g/mol
Exact Mass762.29
IUPAC Name(4-methoxyphenyl)methyl (2S,3R)-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxo-1-[[(1S)-2,2,2-trifluoro-1-phenylethyl]carbamoyl]azetidine-2-carboxylate
SMILESCOc1ccc(COC(=O)[C@@H]2[C@@H](Cc3ccnc(N(Cc4ccc(OC)cc4)C(=O)OC(C)(C)C)c3)C(=O)N2C(=O)N[C@@H](c2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C40H41F3N4O8/c1-39(2,3)55-38(51)46(23-25-11-15-29(52-4)16-12-25)32-22-27(19-20-44-32)21-31-33(36(49)54-24-26-13-17-30(53-5)18-14-26)47(35(31)48)37(50)45-34(40(41,42)43)28-9-7-6-8-10-28/h6-20,22,31,33-34H,21,23-24H2,1-5H3,(H,45,50)/t31-,33+,34+/m1/s1
InChIKeyNEDPIFBROKWNQP-BJJUCXOISA-N
XLogP7.17
TPSA136.60 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.78
LogP ≤ 57.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (4-methoxyphenyl)methyl (2S,3R)-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxo-1-[[(1S)-2,2,2-trifluoro-1-phenylethyl]carbamoyl]azetidine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl (2S,3R)-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxo-1-[[(1S)-2,2,2-trifluoro-1-phenylethyl]carbamoyl]azetidine-2-carboxylate?
The IUPAC name of (4-methoxyphenyl)methyl (2S,3R)-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxo-1-[[(1S)-2,2,2-trifluoro-1-phenylethyl]carbamoyl]azetidine-2-carboxylate (CID 118292127) is (4-methoxyphenyl)methyl (2S,3R)-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxo-1-[[(1S)-2,2,2-trifluoro-1-phenylethyl]carbamoyl]azetidine-2-carboxylate.
What is the SMILES notation for (4-methoxyphenyl)methyl (2S,3R)-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxo-1-[[(1S)-2,2,2-trifluoro-1-phenylethyl]carbamoyl]azetidine-2-carboxylate?
The canonical SMILES for (4-methoxyphenyl)methyl (2S,3R)-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxo-1-[[(1S)-2,2,2-trifluoro-1-phenylethyl]carbamoyl]azetidine-2-carboxylate is COc1ccc(COC(=O)[C@@H]2[C@@H](Cc3ccnc(N(Cc4ccc(OC)cc4)C(=O)OC(C)(C)C)c3)C(=O)N2C(=O)N[C@@H](c2ccccc2)C(F)(F)F)cc1.
What is the InChIKey of (4-methoxyphenyl)methyl (2S,3R)-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxo-1-[[(1S)-2,2,2-trifluoro-1-phenylethyl]carbamoyl]azetidine-2-carboxylate?
The InChIKey is NEDPIFBROKWNQP-BJJUCXOISA-N. The full InChI is InChI=1S/C40H41F3N4O8/c1-39(2,3)55-38(51)46(23-25-11-15-29(52-4)16-12-25)32-22-27(19-20-44-32)21-31-33(36(49)54-24-26-13-17-30(53-5)18-14-26)47(35(31)48)37(50)45-34(40(41,42)43)28-9-7-6-8-10-28/h6-20,22,31,33-34H,21,23-24H2,1-5H3,(H,45,50)/t31-,33+,34+/m1/s1.
What are the key properties of (4-methoxyphenyl)methyl (2S,3R)-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxo-1-[[(1S)-2,2,2-trifluoro-1-phenylethyl]carbamoyl]azetidine-2-carboxylate?
(4-methoxyphenyl)methyl (2S,3R)-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxo-1-[[(1S)-2,2,2-trifluoro-1-phenylethyl]carbamoyl]azetidine-2-carboxylate has a molecular weight of 762.78 g/mol, XLogP of 7.17, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl (2S,3R)-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxo-1-[[(1S)-2,2,2-trifluoro-1-phenylethyl]carbamoyl]azetidine-2-carboxylate is sourced from PubChem (CID 118292127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).