1-O-(chloromethyl) 4-O-methyl (2S)-2-propan-2-ylbutanedioate;(2R,4R)-5-[4-(3-chlorophenyl)phenyl]-4-[[3-(2-fluorophenyl)-1,2-oxazole-5-carbonyl]amino]-2-hydroxypentanoic acid;1-O-[[(2R,4R)-5-[4-(3-chlorophenyl)phenyl]-4-[[3-(2-fluorophenyl)-1,2-oxazole-5-carbonyl]amino]-2-hydroxypentanoyl]oxymethyl] 4-O-methyl (2S)-2-propan-2-ylbutanedioate

C72H73Cl3F2N4O18 — CID 159759847

IUPAC1-O-(chloromethyl) 4-O-methyl (2S)-2-propan-2-ylbutanedioate;(2R,4R)-5-[4-(3-chlorophenyl)phenyl]-4-[[3-(2-fluorophenyl)-1,2-oxazole-5-carbonyl]amino]-2-hydroxypentanoic acid;1-O-[[(2R,4R)-5-[4-(3-chlorophenyl)phenyl]-4-[[3-(2-fluorophenyl)-1,2-oxazole-5-carbonyl]amino]-2-hydroxypentanoyl]oxymethyl] 4-O-methyl (2S)-2-propan-2-ylbutanedioate
SMILESCOC(=O)C[C@H](C(=O)OCCl)C(C)C.COC(=O)C[C@H](C(=O)OCOC(=O)[C@H](O)C[C@@H](Cc1ccc(-c2cccc(Cl)c2)cc1)NC(=O)c1cc(-c2ccccc2F)no1)C(C)C.O=C(N[C@H](Cc1ccc(-c2cccc(Cl)c2)cc1)C[C@@H](O)C(=O)O)c1cc(-c2ccccc2F)no1
InChIInChI=1S/C36H36ClFN2O9.C27H22ClFN2O5.C9H15ClO4/c1-21(2)28(18-33(42)46-3)35(44)47-20-48-36(45)31(41)17-26(15-22-11-13-23(14-12-22)24-7-6-8-25(37)16-24)39-34(43)32-19-30(40-49-32)27-9-4-5-10-29(27)38;28-19-5-3-4-18(13-19)17-10-8-16(9-11-17)12-20(14-24(32)27(34)35)30-26(33)25-15-23(31-36-25)21-6-1-2-7-22(21)29;1-6(2)7(4-8(11)13-3)9(12)14-5-10/h4-14,16,19,21,26,28,31,41H,15,17-18,20H2,1-3H3,(H,39,43);1-11,13,15,20,24,32H,12,14H2,(H,30,33)(H,34,35);6-7H,4-5H2,1-3H3/t26-,28+,31-;20-,24-;7-/m110/s1
InChIKeyNESSYWHEBQRBRD-HCMBUNOPSA-N
MW1426.74 g/mol
LogP12.31
Rot. Bonds29

About 1-O-(chloromethyl) 4-O-methyl (2S)-2-propan-2-ylbutanedioate;(2R,4R)-5-[4-(3-chlorophenyl)phenyl]-4-[[3-(2-fluorophenyl)-1,2-oxazole-5-carbonyl]amino]-2-hydroxypentanoic acid;1-O-[[(2R,4R)-5-[4-(3-chlorophenyl)phenyl]-4-[[3-(2-fluorophenyl)-1,2-oxazole-5-carbonyl]amino]-2-hydroxypentanoyl]oxymethyl] 4-O-methyl (2S)-2-propan-2-ylbutanedioate

1-O-(chloromethyl) 4-O-methyl (2S)-2-propan-2-ylbutanedioate;(2R,4R)-5-[4-(3-chlorophenyl)phenyl]-4-[[3-(2-fluorophenyl)-1,2-oxazole-5-carbonyl]amino]-2-hydroxypentanoic acid;1-O-[[(2R,4R)-5-[4-(3-chlorophenyl)phenyl]-4-[[3-(2-fluorophenyl)-1,2-oxazole-5-carbonyl]amino]-2-hydroxypentanoyl]oxymethyl] 4-O-methyl (2S)-2-propan-2-ylbutanedioate (PubChem CID 159759847) has the molecular formula C72H73Cl3F2N4O18 and a molecular weight of 1426.74 g/mol. Its IUPAC name is 1-O-(chloromethyl) 4-O-methyl (2S)-2-propan-2-ylbutanedioate;(2R,4R)-5-[4-(3-chlorophenyl)phenyl]-4-[[3-(2-fluorophenyl)-1,2-oxazole-5-carbonyl]amino]-2-hydroxypentanoic acid;1-O-[[(2R,4R)-5-[4-(3-chlorophenyl)phenyl]-4-[[3-(2-fluorophenyl)-1,2-oxazole-5-carbonyl]amino]-2-hydroxypentanoyl]oxymethyl] 4-O-methyl (2S)-2-propan-2-ylbutanedioate.

Molecular Properties

Compound Name1-O-(chloromethyl) 4-O-methyl (2S)-2-propan-2-ylbutanedioate;(2R,4R)-5-[4-(3-chlorophenyl)phenyl]-4-[[3-(2-fluorophenyl)-1,2-oxazole-5-carbonyl]amino]-2-hydroxypentanoic acid;1-O-[[(2R,4R)-5-[4-(3-chlorophenyl)phenyl]-4-[[3-(2-fluorophenyl)-1,2-oxazole-5-carbonyl]amino]-2-hydroxypentanoyl]oxymethyl] 4-O-methyl (2S)-2-propan-2-ylbutanedioate
PubChem CID159759847
Molecular FormulaC72H73Cl3F2N4O18
Molecular Weight1426.74 g/mol
Exact Mass1424.40
IUPAC Name1-O-(chloromethyl) 4-O-methyl (2S)-2-propan-2-ylbutanedioate;(2R,4R)-5-[4-(3-chlorophenyl)phenyl]-4-[[3-(2-fluorophenyl)-1,2-oxazole-5-carbonyl]amino]-2-hydroxypentanoic acid;1-O-[[(2R,4R)-5-[4-(3-chlorophenyl)phenyl]-4-[[3-(2-fluorophenyl)-1,2-oxazole-5-carbonyl]amino]-2-hydroxypentanoyl]oxymethyl] 4-O-methyl (2S)-2-propan-2-ylbutanedioate
SMILESCOC(=O)C[C@H](C(=O)OCCl)C(C)C.COC(=O)C[C@H](C(=O)OCOC(=O)[C@H](O)C[C@@H](Cc1ccc(-c2cccc(Cl)c2)cc1)NC(=O)c1cc(-c2ccccc2F)no1)C(C)C.O=C(N[C@H](Cc1ccc(-c2cccc(Cl)c2)cc1)C[C@@H](O)C(=O)O)c1cc(-c2ccccc2F)no1
InChIInChI=1S/C36H36ClFN2O9.C27H22ClFN2O5.C9H15ClO4/c1-21(2)28(18-33(42)46-3)35(44)47-20-48-36(45)31(41)17-26(15-22-11-13-23(14-12-22)24-7-6-8-25(37)16-24)39-34(43)32-19-30(40-49-32)27-9-4-5-10-29(27)38;28-19-5-3-4-18(13-19)17-10-8-16(9-11-17)12-20(14-24(32)27(34)35)30-26(33)25-15-23(31-36-25)21-6-1-2-7-22(21)29;1-6(2)7(4-8(11)13-3)9(12)14-5-10/h4-14,16,19,21,26,28,31,41H,15,17-18,20H2,1-3H3,(H,39,43);1-11,13,15,20,24,32H,12,14H2,(H,30,33)(H,34,35);6-7H,4-5H2,1-3H3/t26-,28+,31-;20-,24-;7-/m110/s1
InChIKeyNESSYWHEBQRBRD-HCMBUNOPSA-N
XLogP12.31
TPSA319.52 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds29
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001426.74
LogP ≤ 512.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-O-(chloromethyl) 4-O-methyl (2S)-2-propan-2-ylbutanedioate;(2R,4R)-5-[4-(3-chlorophenyl)phenyl]-4-[[3-(2-fluorophenyl)-1,2-oxazole-5-carbonyl]amino]-2-hydroxypentanoic acid;1-O-[[(2R,4R)-5-[4-(3-chlorophenyl)phenyl]-4-[[3-(2-fluorophenyl)-1,2-oxazole-5-carbonyl]amino]-2-hydroxypentanoyl]oxymethyl] 4-O-methyl (2S)-2-propan-2-ylbutanedioate with MolForge

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Related Compounds

[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]oxymethyl (2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[(3-methoxy-1,2-oxazole-5-carbonyl)amino]pentanoate
CID 134232059
(2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[(3-methoxy-1,2-oxazole-5-carbonyl)amino]pentanoic acid
CID 67969790
(2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[[3-(2-fluorophenyl)-1,2-oxazole-5-carbonyl]amino]amino]-2-hydroxypropanoic acid;[(2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[[3-(2-fluorophenyl)-1,2-oxazole-5-carbonyl]amino]amino]-2-hydroxypropanoyl]oxymethyl butanoate;chloromethyl butanoate
CID 158791934
acetyloxymethyl (2R,4R)-4-[[4-amino-4-(2-fluorophenyl)-2-oxobut-3-enoyl]amino]-5-[4-(3-chlorophenyl)phenyl]-2-hydroxypentanoate
CID 148629232
N-[(2R,4R)-1-[4-(5-chloro-2-fluorophenyl)phenyl]-4-hydroxypentan-2-yl]-3-methoxy-1,2-oxazole-5-carboxamide
CID 151269373
(2R,4R)-5-[4-(3-chlorophenyl)phenyl]-4-[(2-ethoxyacetyl)amino]-2-hydroxypentanoic acid
CID 90387048
[(2R)-2-amino-3-methylbutanoyl]oxymethyl (2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[(3-hydroxybenzotriazole-5-carbonyl)amino]pentanoate;chloromethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;(2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[(3-hydroxybenzotriazole-5-carbonyl)amino]pentanoic acid;methane
CID 159693888
(2R,4R)-5-[4-(3-chlorophenyl)phenyl]-4-[[2-[2-(2-fluorophenyl)hydrazinyl]-2-oxoacetyl]amino]-2-hydroxypentanoic acid
CID 90387557
(2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[[3-(2-fluorophenyl)-1,2-oxazole-5-carbonyl]amino]amino]-2-hydroxypropanoic acid
CID 67973214
(2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[(2-oxo-3-phenylpropanoyl)amino]pentanoic acid
CID 78324883
ethyl (2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-(2H-triazole-4-carbonylamino)pentanoate;2,2,2-trifluoroacetic acid
CID 175726629
2-[[(2R)-1-[4-(3-chlorophenyl)phenyl]-4-hydroxy-5-oxo-5-propan-2-yloxypentan-2-yl]amino]-2-oxoacetic acid
CID 126659728

Frequently Asked Questions

What is the IUPAC name of 1-O-(chloromethyl) 4-O-methyl (2S)-2-propan-2-ylbutanedioate;(2R,4R)-5-[4-(3-chlorophenyl)phenyl]-4-[[3-(2-fluorophenyl)-1,2-oxazole-5-carbonyl]amino]-2-hydroxypentanoic acid;1-O-[[(2R,4R)-5-[4-(3-chlorophenyl)phenyl]-4-[[3-(2-fluorophenyl)-1,2-oxazole-5-carbonyl]amino]-2-hydroxypentanoyl]oxymethyl] 4-O-methyl (2S)-2-propan-2-ylbutanedioate?
The IUPAC name of 1-O-(chloromethyl) 4-O-methyl (2S)-2-propan-2-ylbutanedioate;(2R,4R)-5-[4-(3-chlorophenyl)phenyl]-4-[[3-(2-fluorophenyl)-1,2-oxazole-5-carbonyl]amino]-2-hydroxypentanoic acid;1-O-[[(2R,4R)-5-[4-(3-chlorophenyl)phenyl]-4-[[3-(2-fluorophenyl)-1,2-oxazole-5-carbonyl]amino]-2-hydroxypentanoyl]oxymethyl] 4-O-methyl (2S)-2-propan-2-ylbutanedioate (CID 159759847) is 1-O-(chloromethyl) 4-O-methyl (2S)-2-propan-2-ylbutanedioate;(2R,4R)-5-[4-(3-chlorophenyl)phenyl]-4-[[3-(2-fluorophenyl)-1,2-oxazole-5-carbonyl]amino]-2-hydroxypentanoic acid;1-O-[[(2R,4R)-5-[4-(3-chlorophenyl)phenyl]-4-[[3-(2-fluorophenyl)-1,2-oxazole-5-carbonyl]amino]-2-hydroxypentanoyl]oxymethyl] 4-O-methyl (2S)-2-propan-2-ylbutanedioate.
What is the SMILES notation for 1-O-(chloromethyl) 4-O-methyl (2S)-2-propan-2-ylbutanedioate;(2R,4R)-5-[4-(3-chlorophenyl)phenyl]-4-[[3-(2-fluorophenyl)-1,2-oxazole-5-carbonyl]amino]-2-hydroxypentanoic acid;1-O-[[(2R,4R)-5-[4-(3-chlorophenyl)phenyl]-4-[[3-(2-fluorophenyl)-1,2-oxazole-5-carbonyl]amino]-2-hydroxypentanoyl]oxymethyl] 4-O-methyl (2S)-2-propan-2-ylbutanedioate?
The canonical SMILES for 1-O-(chloromethyl) 4-O-methyl (2S)-2-propan-2-ylbutanedioate;(2R,4R)-5-[4-(3-chlorophenyl)phenyl]-4-[[3-(2-fluorophenyl)-1,2-oxazole-5-carbonyl]amino]-2-hydroxypentanoic acid;1-O-[[(2R,4R)-5-[4-(3-chlorophenyl)phenyl]-4-[[3-(2-fluorophenyl)-1,2-oxazole-5-carbonyl]amino]-2-hydroxypentanoyl]oxymethyl] 4-O-methyl (2S)-2-propan-2-ylbutanedioate is COC(=O)C[C@H](C(=O)OCCl)C(C)C.COC(=O)C[C@H](C(=O)OCOC(=O)[C@H](O)C[C@@H](Cc1ccc(-c2cccc(Cl)c2)cc1)NC(=O)c1cc(-c2ccccc2F)no1)C(C)C.O=C(N[C@H](Cc1ccc(-c2cccc(Cl)c2)cc1)C[C@@H](O)C(=O)O)c1cc(-c2ccccc2F)no1.
What is the InChIKey of 1-O-(chloromethyl) 4-O-methyl (2S)-2-propan-2-ylbutanedioate;(2R,4R)-5-[4-(3-chlorophenyl)phenyl]-4-[[3-(2-fluorophenyl)-1,2-oxazole-5-carbonyl]amino]-2-hydroxypentanoic acid;1-O-[[(2R,4R)-5-[4-(3-chlorophenyl)phenyl]-4-[[3-(2-fluorophenyl)-1,2-oxazole-5-carbonyl]amino]-2-hydroxypentanoyl]oxymethyl] 4-O-methyl (2S)-2-propan-2-ylbutanedioate?
The InChIKey is NESSYWHEBQRBRD-HCMBUNOPSA-N. The full InChI is InChI=1S/C36H36ClFN2O9.C27H22ClFN2O5.C9H15ClO4/c1-21(2)28(18-33(42)46-3)35(44)47-20-48-36(45)31(41)17-26(15-22-11-13-23(14-12-22)24-7-6-8-25(37)16-24)39-34(43)32-19-30(40-49-32)27-9-4-5-10-29(27)38;28-19-5-3-4-18(13-19)17-10-8-16(9-11-17)12-20(14-24(32)27(34)35)30-26(33)25-15-23(31-36-25)21-6-1-2-7-22(21)29;1-6(2)7(4-8(11)13-3)9(12)14-5-10/h4-14,16,19,21,26,28,31,41H,15,17-18,20H2,1-3H3,(H,39,43);1-11,13,15,20,24,32H,12,14H2,(H,30,33)(H,34,35);6-7H,4-5H2,1-3H3/t26-,28+,31-;20-,24-;7-/m110/s1.
What are the key properties of 1-O-(chloromethyl) 4-O-methyl (2S)-2-propan-2-ylbutanedioate;(2R,4R)-5-[4-(3-chlorophenyl)phenyl]-4-[[3-(2-fluorophenyl)-1,2-oxazole-5-carbonyl]amino]-2-hydroxypentanoic acid;1-O-[[(2R,4R)-5-[4-(3-chlorophenyl)phenyl]-4-[[3-(2-fluorophenyl)-1,2-oxazole-5-carbonyl]amino]-2-hydroxypentanoyl]oxymethyl] 4-O-methyl (2S)-2-propan-2-ylbutanedioate?
1-O-(chloromethyl) 4-O-methyl (2S)-2-propan-2-ylbutanedioate;(2R,4R)-5-[4-(3-chlorophenyl)phenyl]-4-[[3-(2-fluorophenyl)-1,2-oxazole-5-carbonyl]amino]-2-hydroxypentanoic acid;1-O-[[(2R,4R)-5-[4-(3-chlorophenyl)phenyl]-4-[[3-(2-fluorophenyl)-1,2-oxazole-5-carbonyl]amino]-2-hydroxypentanoyl]oxymethyl] 4-O-methyl (2S)-2-propan-2-ylbutanedioate has a molecular weight of 1426.74 g/mol, XLogP of 12.31, 29 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(chloromethyl) 4-O-methyl (2S)-2-propan-2-ylbutanedioate;(2R,4R)-5-[4-(3-chlorophenyl)phenyl]-4-[[3-(2-fluorophenyl)-1,2-oxazole-5-carbonyl]amino]-2-hydroxypentanoic acid;1-O-[[(2R,4R)-5-[4-(3-chlorophenyl)phenyl]-4-[[3-(2-fluorophenyl)-1,2-oxazole-5-carbonyl]amino]-2-hydroxypentanoyl]oxymethyl] 4-O-methyl (2S)-2-propan-2-ylbutanedioate is sourced from PubChem (CID 159759847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).