(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-carboxylic acid

C32H33F3N4O7 — CID 122696389

IUPAC(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-carboxylic acid
SMILESCOc1ccc(CN(C(=O)OC(C)(C)C)c2cc(C[C@H]3C(=O)N(C(=O)N[C@@H](c4ccccc4)C(F)(F)F)[C@@H]3C(=O)O)ccn2)cc1
InChIInChI=1S/C32H33F3N4O7/c1-31(2,3)46-30(44)38(18-19-10-12-22(45-4)13-11-19)24-17-20(14-15-36-24)16-23-25(28(41)42)39(27(23)40)29(43)37-26(32(33,34)35)21-8-6-5-7-9-21/h5-15,17,23,25-26H,16,18H2,1-4H3,(H,37,43)(H,41,42)/t23-,25+,26+/m1/s1
InChIKeyOBPHBOSWWLLVFI-AFESJLNVSA-N
MW642.63 g/mol
LogP5.50
Rot. Bonds9

About (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-carboxylic acid

(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-carboxylic acid (PubChem CID 122696389) has the molecular formula C32H33F3N4O7 and a molecular weight of 642.63 g/mol. Its IUPAC name is (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-carboxylic acid.

Molecular Properties

Compound Name(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-carboxylic acid
PubChem CID122696389
Molecular FormulaC32H33F3N4O7
Molecular Weight642.63 g/mol
Exact Mass642.23
IUPAC Name(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-carboxylic acid
SMILESCOc1ccc(CN(C(=O)OC(C)(C)C)c2cc(C[C@H]3C(=O)N(C(=O)N[C@@H](c4ccccc4)C(F)(F)F)[C@@H]3C(=O)O)ccn2)cc1
InChIInChI=1S/C32H33F3N4O7/c1-31(2,3)46-30(44)38(18-19-10-12-22(45-4)13-11-19)24-17-20(14-15-36-24)16-23-25(28(41)42)39(27(23)40)29(43)37-26(32(33,34)35)21-8-6-5-7-9-21/h5-15,17,23,25-26H,16,18H2,1-4H3,(H,37,43)(H,41,42)/t23-,25+,26+/m1/s1
InChIKeyOBPHBOSWWLLVFI-AFESJLNVSA-N
XLogP5.50
TPSA138.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.63
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (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-carboxylic acid 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 (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-carboxylic acid?
The IUPAC name of (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-carboxylic acid (CID 122696389) is (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-carboxylic acid.
What is the SMILES notation for (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-carboxylic acid?
The canonical SMILES for (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-carboxylic acid is COc1ccc(CN(C(=O)OC(C)(C)C)c2cc(C[C@H]3C(=O)N(C(=O)N[C@@H](c4ccccc4)C(F)(F)F)[C@@H]3C(=O)O)ccn2)cc1.
What is the InChIKey of (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-carboxylic acid?
The InChIKey is OBPHBOSWWLLVFI-AFESJLNVSA-N. The full InChI is InChI=1S/C32H33F3N4O7/c1-31(2,3)46-30(44)38(18-19-10-12-22(45-4)13-11-19)24-17-20(14-15-36-24)16-23-25(28(41)42)39(27(23)40)29(43)37-26(32(33,34)35)21-8-6-5-7-9-21/h5-15,17,23,25-26H,16,18H2,1-4H3,(H,37,43)(H,41,42)/t23-,25+,26+/m1/s1.
What are the key properties of (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-carboxylic acid?
(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-carboxylic acid has a molecular weight of 642.63 g/mol, XLogP of 5.50, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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-carboxylic acid is sourced from PubChem (CID 122696389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).