(2S,3R)-2-[(4-methoxyphenyl)methyl]-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

C40H41F3N4O8 — CID 118292132

IUPAC(2S,3R)-2-[(4-methoxyphenyl)methyl]-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@]3(Cc3ccc(OC)cc3)C(=O)O)ccn2)cc1
InChIInChI=1S/C40H41F3N4O8/c1-38(2,3)55-37(52)46(24-26-13-17-30(54-5)18-14-26)32-22-27(19-20-44-32)21-31-34(48)47(36(51)45-33(40(41,42)43)28-9-7-6-8-10-28)39(31,35(49)50)23-25-11-15-29(53-4)16-12-25/h6-20,22,31,33H,21,23-24H2,1-5H3,(H,45,51)(H,49,50)/t31-,33-,39-/m0/s1
InChIKeyBLKXDCBJLYSHOC-GJKXJCFRSA-N
MW762.78 g/mol
LogP7.12
Rot. Bonds12

About (2S,3R)-2-[(4-methoxyphenyl)methyl]-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)-2-[(4-methoxyphenyl)methyl]-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 118292132) has the molecular formula C40H41F3N4O8 and a molecular weight of 762.78 g/mol. Its IUPAC name is (2S,3R)-2-[(4-methoxyphenyl)methyl]-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)-2-[(4-methoxyphenyl)methyl]-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 CID118292132
Molecular FormulaC40H41F3N4O8
Molecular Weight762.78 g/mol
Exact Mass762.29
IUPAC Name(2S,3R)-2-[(4-methoxyphenyl)methyl]-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@]3(Cc3ccc(OC)cc3)C(=O)O)ccn2)cc1
InChIInChI=1S/C40H41F3N4O8/c1-38(2,3)55-37(52)46(24-26-13-17-30(54-5)18-14-26)32-22-27(19-20-44-32)21-31-34(48)47(36(51)45-33(40(41,42)43)28-9-7-6-8-10-28)39(31,35(49)50)23-25-11-15-29(53-4)16-12-25/h6-20,22,31,33H,21,23-24H2,1-5H3,(H,45,51)(H,49,50)/t31-,33-,39-/m0/s1
InChIKeyBLKXDCBJLYSHOC-GJKXJCFRSA-N
XLogP7.12
TPSA147.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.78
LogP ≤ 57.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S,3R)-2-[(4-methoxyphenyl)methyl]-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)-2-[(4-methoxyphenyl)methyl]-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)-2-[(4-methoxyphenyl)methyl]-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 118292132) is (2S,3R)-2-[(4-methoxyphenyl)methyl]-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)-2-[(4-methoxyphenyl)methyl]-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)-2-[(4-methoxyphenyl)methyl]-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@]3(Cc3ccc(OC)cc3)C(=O)O)ccn2)cc1.
What is the InChIKey of (2S,3R)-2-[(4-methoxyphenyl)methyl]-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 BLKXDCBJLYSHOC-GJKXJCFRSA-N. The full InChI is InChI=1S/C40H41F3N4O8/c1-38(2,3)55-37(52)46(24-26-13-17-30(54-5)18-14-26)32-22-27(19-20-44-32)21-31-34(48)47(36(51)45-33(40(41,42)43)28-9-7-6-8-10-28)39(31,35(49)50)23-25-11-15-29(53-4)16-12-25/h6-20,22,31,33H,21,23-24H2,1-5H3,(H,45,51)(H,49,50)/t31-,33-,39-/m0/s1.
What are the key properties of (2S,3R)-2-[(4-methoxyphenyl)methyl]-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)-2-[(4-methoxyphenyl)methyl]-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 762.78 g/mol, XLogP of 7.12, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[(4-methoxyphenyl)methyl]-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 118292132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).