(2S,3R)-3-[2-(3-chlorophenyl)ethyl]-1-[[(1S)-1-cyclohexyl-2,2-difluoropropyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-1-[[(1S)-1-cyclohexyl-2,2-difluoropropyl]carbamoyl]-4-oxo-3-(pyridin-4-ylmethyl)azetidine-2-carboxylic acid;ethyl (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-[4-(1,1-difluoroethoxy)phenyl]butanoyl]-4-oxoazetidine-2-carboxylate

C66H79ClF6N8O13 — CID 167701549

IUPAC(2S,3R)-3-[2-(3-chlorophenyl)ethyl]-1-[[(1S)-1-cyclohexyl-2,2-difluoropropyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-1-[[(1S)-1-cyclohexyl-2,2-difluoropropyl]carbamoyl]-4-oxo-3-(pyridin-4-ylmethyl)azetidine-2-carboxylic acid;ethyl (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-[4-(1,1-difluoroethoxy)phenyl]butanoyl]-4-oxoazetidine-2-carboxylate
SMILESCC(F)(F)[C@@H](NC(=O)N1C(=O)[C@H](CCc2cccc(Cl)c2)[C@H]1C(=O)O)C1CCCCC1.CC(F)(F)[C@@H](NC(=O)N1C(=O)[C@H](Cc2ccncc2)[C@H]1C(=O)O)C1CCCCC1.CCOC(=O)[C@@H]1[C@@H](Cc2ccnc(N)c2)C(=O)N1C(=O)C[C@H](C)c1ccc(OC(C)(F)F)cc1
InChIInChI=1S/C24H27F2N3O5.C22H27ClF2N2O4.C20H25F2N3O4/c1-4-33-23(32)21-18(12-15-9-10-28-19(27)13-15)22(31)29(21)20(30)11-14(2)16-5-7-17(8-6-16)34-24(3,25)26;1-22(24,25)18(14-7-3-2-4-8-14)26-21(31)27-17(20(29)30)16(19(27)28)11-10-13-6-5-9-15(23)12-13;1-20(21,22)16(13-5-3-2-4-6-13)24-19(29)25-15(18(27)28)14(17(25)26)11-12-7-9-23-10-8-12/h5-10,13-14,18,21H,4,11-12H2,1-3H3,(H2,27,28);5-6,9,12,14,16-18H,2-4,7-8,10-11H2,1H3,(H,26,31)(H,29,30);7-10,13-16H,2-6,11H2,1H3,(H,24,29)(H,27,28)/t14-,18+,21-;16-,17+,18+;14-,15+,16+/m011/s1
InChIKeyYLSMVOOBXKGZJL-JBBWSDBTSA-N
MW1341.84 g/mol
LogP10.66
Rot. Bonds22

About (2S,3R)-3-[2-(3-chlorophenyl)ethyl]-1-[[(1S)-1-cyclohexyl-2,2-difluoropropyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-1-[[(1S)-1-cyclohexyl-2,2-difluoropropyl]carbamoyl]-4-oxo-3-(pyridin-4-ylmethyl)azetidine-2-carboxylic acid;ethyl (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-[4-(1,1-difluoroethoxy)phenyl]butanoyl]-4-oxoazetidine-2-carboxylate

(2S,3R)-3-[2-(3-chlorophenyl)ethyl]-1-[[(1S)-1-cyclohexyl-2,2-difluoropropyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-1-[[(1S)-1-cyclohexyl-2,2-difluoropropyl]carbamoyl]-4-oxo-3-(pyridin-4-ylmethyl)azetidine-2-carboxylic acid;ethyl (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-[4-(1,1-difluoroethoxy)phenyl]butanoyl]-4-oxoazetidine-2-carboxylate (PubChem CID 167701549) has the molecular formula C66H79ClF6N8O13 and a molecular weight of 1341.84 g/mol. Its IUPAC name is (2S,3R)-3-[2-(3-chlorophenyl)ethyl]-1-[[(1S)-1-cyclohexyl-2,2-difluoropropyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-1-[[(1S)-1-cyclohexyl-2,2-difluoropropyl]carbamoyl]-4-oxo-3-(pyridin-4-ylmethyl)azetidine-2-carboxylic acid;ethyl (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-[4-(1,1-difluoroethoxy)phenyl]butanoyl]-4-oxoazetidine-2-carboxylate.

Molecular Properties

Compound Name(2S,3R)-3-[2-(3-chlorophenyl)ethyl]-1-[[(1S)-1-cyclohexyl-2,2-difluoropropyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-1-[[(1S)-1-cyclohexyl-2,2-difluoropropyl]carbamoyl]-4-oxo-3-(pyridin-4-ylmethyl)azetidine-2-carboxylic acid;ethyl (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-[4-(1,1-difluoroethoxy)phenyl]butanoyl]-4-oxoazetidine-2-carboxylate
PubChem CID167701549
Molecular FormulaC66H79ClF6N8O13
Molecular Weight1341.84 g/mol
Exact Mass1340.54
IUPAC Name(2S,3R)-3-[2-(3-chlorophenyl)ethyl]-1-[[(1S)-1-cyclohexyl-2,2-difluoropropyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-1-[[(1S)-1-cyclohexyl-2,2-difluoropropyl]carbamoyl]-4-oxo-3-(pyridin-4-ylmethyl)azetidine-2-carboxylic acid;ethyl (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-[4-(1,1-difluoroethoxy)phenyl]butanoyl]-4-oxoazetidine-2-carboxylate
SMILESCC(F)(F)[C@@H](NC(=O)N1C(=O)[C@H](CCc2cccc(Cl)c2)[C@H]1C(=O)O)C1CCCCC1.CC(F)(F)[C@@H](NC(=O)N1C(=O)[C@H](Cc2ccncc2)[C@H]1C(=O)O)C1CCCCC1.CCOC(=O)[C@@H]1[C@@H](Cc2ccnc(N)c2)C(=O)N1C(=O)C[C@H](C)c1ccc(OC(C)(F)F)cc1
InChIInChI=1S/C24H27F2N3O5.C22H27ClF2N2O4.C20H25F2N3O4/c1-4-33-23(32)21-18(12-15-9-10-28-19(27)13-15)22(31)29(21)20(30)11-14(2)16-5-7-17(8-6-16)34-24(3,25)26;1-22(24,25)18(14-7-3-2-4-8-14)26-21(31)27-17(20(29)30)16(19(27)28)11-10-13-6-5-9-15(23)12-13;1-20(21,22)16(13-5-3-2-4-6-13)24-19(29)25-15(18(27)28)14(17(25)26)11-12-7-9-23-10-8-12/h5-10,13-14,18,21H,4,11-12H2,1-3H3,(H2,27,28);5-6,9,12,14,16-18H,2-4,7-8,10-11H2,1H3,(H,26,31)(H,29,30);7-10,13-16H,2-6,11H2,1H3,(H,24,29)(H,27,28)/t14-,18+,21-;16-,17+,18+;14-,15+,16+/m011/s1
InChIKeyYLSMVOOBXKGZJL-JBBWSDBTSA-N
XLogP10.66
TPSA298.13 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds22
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001341.84
LogP ≤ 510.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Analyze (2S,3R)-3-[2-(3-chlorophenyl)ethyl]-1-[[(1S)-1-cyclohexyl-2,2-difluoropropyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-1-[[(1S)-1-cyclohexyl-2,2-difluoropropyl]carbamoyl]-4-oxo-3-(pyridin-4-ylmethyl)azetidine-2-carboxylic acid;ethyl (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-[4-(1,1-difluoroethoxy)phenyl]butanoyl]-4-oxoazetidine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[2-(3-chlorophenyl)ethyl]-1-[[(1S)-1-cyclohexyl-2,2-difluoropropyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-1-[[(1S)-1-cyclohexyl-2,2-difluoropropyl]carbamoyl]-4-oxo-3-(pyridin-4-ylmethyl)azetidine-2-carboxylic acid;ethyl (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-[4-(1,1-difluoroethoxy)phenyl]butanoyl]-4-oxoazetidine-2-carboxylate?
The IUPAC name of (2S,3R)-3-[2-(3-chlorophenyl)ethyl]-1-[[(1S)-1-cyclohexyl-2,2-difluoropropyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-1-[[(1S)-1-cyclohexyl-2,2-difluoropropyl]carbamoyl]-4-oxo-3-(pyridin-4-ylmethyl)azetidine-2-carboxylic acid;ethyl (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-[4-(1,1-difluoroethoxy)phenyl]butanoyl]-4-oxoazetidine-2-carboxylate (CID 167701549) is (2S,3R)-3-[2-(3-chlorophenyl)ethyl]-1-[[(1S)-1-cyclohexyl-2,2-difluoropropyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-1-[[(1S)-1-cyclohexyl-2,2-difluoropropyl]carbamoyl]-4-oxo-3-(pyridin-4-ylmethyl)azetidine-2-carboxylic acid;ethyl (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-[4-(1,1-difluoroethoxy)phenyl]butanoyl]-4-oxoazetidine-2-carboxylate.
What is the SMILES notation for (2S,3R)-3-[2-(3-chlorophenyl)ethyl]-1-[[(1S)-1-cyclohexyl-2,2-difluoropropyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-1-[[(1S)-1-cyclohexyl-2,2-difluoropropyl]carbamoyl]-4-oxo-3-(pyridin-4-ylmethyl)azetidine-2-carboxylic acid;ethyl (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-[4-(1,1-difluoroethoxy)phenyl]butanoyl]-4-oxoazetidine-2-carboxylate?
The canonical SMILES for (2S,3R)-3-[2-(3-chlorophenyl)ethyl]-1-[[(1S)-1-cyclohexyl-2,2-difluoropropyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-1-[[(1S)-1-cyclohexyl-2,2-difluoropropyl]carbamoyl]-4-oxo-3-(pyridin-4-ylmethyl)azetidine-2-carboxylic acid;ethyl (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-[4-(1,1-difluoroethoxy)phenyl]butanoyl]-4-oxoazetidine-2-carboxylate is CC(F)(F)[C@@H](NC(=O)N1C(=O)[C@H](CCc2cccc(Cl)c2)[C@H]1C(=O)O)C1CCCCC1.CC(F)(F)[C@@H](NC(=O)N1C(=O)[C@H](Cc2ccncc2)[C@H]1C(=O)O)C1CCCCC1.CCOC(=O)[C@@H]1[C@@H](Cc2ccnc(N)c2)C(=O)N1C(=O)C[C@H](C)c1ccc(OC(C)(F)F)cc1.
What is the InChIKey of (2S,3R)-3-[2-(3-chlorophenyl)ethyl]-1-[[(1S)-1-cyclohexyl-2,2-difluoropropyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-1-[[(1S)-1-cyclohexyl-2,2-difluoropropyl]carbamoyl]-4-oxo-3-(pyridin-4-ylmethyl)azetidine-2-carboxylic acid;ethyl (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-[4-(1,1-difluoroethoxy)phenyl]butanoyl]-4-oxoazetidine-2-carboxylate?
The InChIKey is YLSMVOOBXKGZJL-JBBWSDBTSA-N. The full InChI is InChI=1S/C24H27F2N3O5.C22H27ClF2N2O4.C20H25F2N3O4/c1-4-33-23(32)21-18(12-15-9-10-28-19(27)13-15)22(31)29(21)20(30)11-14(2)16-5-7-17(8-6-16)34-24(3,25)26;1-22(24,25)18(14-7-3-2-4-8-14)26-21(31)27-17(20(29)30)16(19(27)28)11-10-13-6-5-9-15(23)12-13;1-20(21,22)16(13-5-3-2-4-6-13)24-19(29)25-15(18(27)28)14(17(25)26)11-12-7-9-23-10-8-12/h5-10,13-14,18,21H,4,11-12H2,1-3H3,(H2,27,28);5-6,9,12,14,16-18H,2-4,7-8,10-11H2,1H3,(H,26,31)(H,29,30);7-10,13-16H,2-6,11H2,1H3,(H,24,29)(H,27,28)/t14-,18+,21-;16-,17+,18+;14-,15+,16+/m011/s1.
What are the key properties of (2S,3R)-3-[2-(3-chlorophenyl)ethyl]-1-[[(1S)-1-cyclohexyl-2,2-difluoropropyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-1-[[(1S)-1-cyclohexyl-2,2-difluoropropyl]carbamoyl]-4-oxo-3-(pyridin-4-ylmethyl)azetidine-2-carboxylic acid;ethyl (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-[4-(1,1-difluoroethoxy)phenyl]butanoyl]-4-oxoazetidine-2-carboxylate?
(2S,3R)-3-[2-(3-chlorophenyl)ethyl]-1-[[(1S)-1-cyclohexyl-2,2-difluoropropyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-1-[[(1S)-1-cyclohexyl-2,2-difluoropropyl]carbamoyl]-4-oxo-3-(pyridin-4-ylmethyl)azetidine-2-carboxylic acid;ethyl (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-[4-(1,1-difluoroethoxy)phenyl]butanoyl]-4-oxoazetidine-2-carboxylate has a molecular weight of 1341.84 g/mol, XLogP of 10.66, 22 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[2-(3-chlorophenyl)ethyl]-1-[[(1S)-1-cyclohexyl-2,2-difluoropropyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-1-[[(1S)-1-cyclohexyl-2,2-difluoropropyl]carbamoyl]-4-oxo-3-(pyridin-4-ylmethyl)azetidine-2-carboxylic acid;ethyl (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-[4-(1,1-difluoroethoxy)phenyl]butanoyl]-4-oxoazetidine-2-carboxylate is sourced from PubChem (CID 167701549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).