(2S,3R)-2-benzyl-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylic acid

C39H45F3N4O7 — CID 118292070

IUPAC(2S,3R)-2-benzyl-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-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(Cc3ccccc3)C(=O)O)ccn2)cc1
InChIInChI=1S/C39H45F3N4O7/c1-37(2,3)53-36(51)45(24-26-15-17-29(52-4)18-16-26)31-22-27(19-20-43-31)21-30-33(47)46(38(30,34(48)49)23-25-11-7-5-8-12-25)35(50)44-32(39(40,41)42)28-13-9-6-10-14-28/h5,7-8,11-12,15-20,22,28,30,32H,6,9-10,13-14,21,23-24H2,1-4H3,(H,44,50)(H,48,49)/t30-,32-,38-/m0/s1
InChIKeyWGUYINKAVATSAF-CGPQEVDYSA-N
MW738.80 g/mol
LogP7.32
Rot. Bonds11

About (2S,3R)-2-benzyl-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylic acid

(2S,3R)-2-benzyl-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylic acid (PubChem CID 118292070) has the molecular formula C39H45F3N4O7 and a molecular weight of 738.80 g/mol. Its IUPAC name is (2S,3R)-2-benzyl-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R)-2-benzyl-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylic acid
PubChem CID118292070
Molecular FormulaC39H45F3N4O7
Molecular Weight738.80 g/mol
Exact Mass738.32
IUPAC Name(2S,3R)-2-benzyl-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-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(Cc3ccccc3)C(=O)O)ccn2)cc1
InChIInChI=1S/C39H45F3N4O7/c1-37(2,3)53-36(51)45(24-26-15-17-29(52-4)18-16-26)31-22-27(19-20-43-31)21-30-33(47)46(38(30,34(48)49)23-25-11-7-5-8-12-25)35(50)44-32(39(40,41)42)28-13-9-6-10-14-28/h5,7-8,11-12,15-20,22,28,30,32H,6,9-10,13-14,21,23-24H2,1-4H3,(H,44,50)(H,48,49)/t30-,32-,38-/m0/s1
InChIKeyWGUYINKAVATSAF-CGPQEVDYSA-N
XLogP7.32
TPSA138.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.80
LogP ≤ 57.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S,3R)-2-benzyl-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-benzyl-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylic acid?
The IUPAC name of (2S,3R)-2-benzyl-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylic acid (CID 118292070) is (2S,3R)-2-benzyl-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylic acid.
What is the SMILES notation for (2S,3R)-2-benzyl-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylic acid?
The canonical SMILES for (2S,3R)-2-benzyl-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-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(Cc3ccccc3)C(=O)O)ccn2)cc1.
What is the InChIKey of (2S,3R)-2-benzyl-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylic acid?
The InChIKey is WGUYINKAVATSAF-CGPQEVDYSA-N. The full InChI is InChI=1S/C39H45F3N4O7/c1-37(2,3)53-36(51)45(24-26-15-17-29(52-4)18-16-26)31-22-27(19-20-43-31)21-30-33(47)46(38(30,34(48)49)23-25-11-7-5-8-12-25)35(50)44-32(39(40,41)42)28-13-9-6-10-14-28/h5,7-8,11-12,15-20,22,28,30,32H,6,9-10,13-14,21,23-24H2,1-4H3,(H,44,50)(H,48,49)/t30-,32-,38-/m0/s1.
What are the key properties of (2S,3R)-2-benzyl-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylic acid?
(2S,3R)-2-benzyl-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylic acid has a molecular weight of 738.80 g/mol, XLogP of 7.32, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-benzyl-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylic acid is sourced from PubChem (CID 118292070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).