[5-[4-(chloromethyl)phenyl]-3-methyl-1,2-oxazol-4-yl]carbamic acid;(2R)-3-(4-chlorophenyl)-2-[[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]methylamino]propanoic acid

C41H39Cl2N5O8 — CID 160748723

About [5-[4-(chloromethyl)phenyl]-3-methyl-1,2-oxazol-4-yl]carbamic acid;(2R)-3-(4-chlorophenyl)-2-[[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]methylamino]propanoic acid

[5-[4-(chloromethyl)phenyl]-3-methyl-1,2-oxazol-4-yl]carbamic acid;(2R)-3-(4-chlorophenyl)-2-[[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]methylamino]propanoic acid (PubChem CID 160748723) has the molecular formula C41H39Cl2N5O8 and a molecular weight of 800.70 g/mol. Its IUPAC name is [5-[4-(chloromethyl)phenyl]-3-methyl-1,2-oxazol-4-yl]carbamic acid;(2R)-3-(4-chlorophenyl)-2-[[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]methylamino]propanoic acid.

Molecular Properties

• Compound Name: [5-[4-(chloromethyl)phenyl]-3-methyl-1,2-oxazol-4-yl]carbamic acid;(2R)-3-(4-chlorophenyl)-2-[[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]methylamino]propanoic acid
• PubChem CID: 160748723
• Molecular Formula: C41H39Cl2N5O8
• Molecular Weight: 800.70 g/mol
• Exact Mass: 799.22
• IUPAC Name: [5-[4-(chloromethyl)phenyl]-3-methyl-1,2-oxazol-4-yl]carbamic acid;(2R)-3-(4-chlorophenyl)-2-[[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]methylamino]propanoic acid
• SMILES: Cc1noc(-c2ccc(CCl)cc2)c1NC(=O)O.Cc1noc(-c2ccc(CN[C@H](Cc3ccc(Cl)cc3)C(=O)O)cc2)c1NC(=O)O[C@H](C)c1ccccc1
• InChI: InChI=1S/C29H28ClN3O5.C12H11ClN2O3/c1-18-26(32-29(36)37-19(2)22-6-4-3-5-7-22)27(38-33-18)23-12-8-21(9-13-23)17-31-25(28(34)35)16-20-10-14-24(30)15-11-20;1-7-10(14-12(16)17)11(18-15-7)9-4-2-8(6-13)3-5-9/h3-15,19,25,31H,16-17H2,1-2H3,(H,32,36)(H,34,35);2-5,14H,6H2,1H3,(H,16,17)/t19-,25-;/m1./s1
• InChIKey: RWNKNBGAASIDLV-HOUTYYGFSA-N
• XLogP: 9.88
• TPSA: 189.05 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.70
LogP ≤ 5	9.88
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[4-(chloromethyl)phenyl]-3-methyl-1,2-oxazol-4-yl]carbamic acid;(2R)-3-(4-chlorophenyl)-2-[[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]methylamino]propanoic acid?

The IUPAC name of [5-[4-(chloromethyl)phenyl]-3-methyl-1,2-oxazol-4-yl]carbamic acid;(2R)-3-(4-chlorophenyl)-2-[[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]methylamino]propanoic acid (CID 160748723) is [5-[4-(chloromethyl)phenyl]-3-methyl-1,2-oxazol-4-yl]carbamic acid;(2R)-3-(4-chlorophenyl)-2-[[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]methylamino]propanoic acid.

What is the SMILES notation for [5-[4-(chloromethyl)phenyl]-3-methyl-1,2-oxazol-4-yl]carbamic acid;(2R)-3-(4-chlorophenyl)-2-[[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]methylamino]propanoic acid?

The canonical SMILES for [5-[4-(chloromethyl)phenyl]-3-methyl-1,2-oxazol-4-yl]carbamic acid;(2R)-3-(4-chlorophenyl)-2-[[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]methylamino]propanoic acid is Cc1noc(-c2ccc(CCl)cc2)c1NC(=O)O.Cc1noc(-c2ccc(CN[C@H](Cc3ccc(Cl)cc3)C(=O)O)cc2)c1NC(=O)O[C@H](C)c1ccccc1.

What is the InChIKey of [5-[4-(chloromethyl)phenyl]-3-methyl-1,2-oxazol-4-yl]carbamic acid;(2R)-3-(4-chlorophenyl)-2-[[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]methylamino]propanoic acid?

The InChIKey is RWNKNBGAASIDLV-HOUTYYGFSA-N. The full InChI is InChI=1S/C29H28ClN3O5.C12H11ClN2O3/c1-18-26(32-29(36)37-19(2)22-6-4-3-5-7-22)27(38-33-18)23-12-8-21(9-13-23)17-31-25(28(34)35)16-20-10-14-24(30)15-11-20;1-7-10(14-12(16)17)11(18-15-7)9-4-2-8(6-13)3-5-9/h3-15,19,25,31H,16-17H2,1-2H3,(H,32,36)(H,34,35);2-5,14H,6H2,1H3,(H,16,17)/t19-,25-;/m1./s1.

What are the key properties of [5-[4-(chloromethyl)phenyl]-3-methyl-1,2-oxazol-4-yl]carbamic acid;(2R)-3-(4-chlorophenyl)-2-[[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]methylamino]propanoic acid?

[5-[4-(chloromethyl)phenyl]-3-methyl-1,2-oxazol-4-yl]carbamic acid;(2R)-3-(4-chlorophenyl)-2-[[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]methylamino]propanoic acid has a molecular weight of 800.70 g/mol, XLogP of 9.88, 13 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[4-(chloromethyl)phenyl]-3-methyl-1,2-oxazol-4-yl]carbamic acid;(2R)-3-(4-chlorophenyl)-2-[[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]methylamino]propanoic acid is sourced from PubChem (CID 160748723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).