4-[(4-chlorophenyl)methyl-[1-[(3,5-dimethylphenyl)carbamoyl]-2-methylazetidine-2-carbonyl]amino]butanoic acid;4-[(4-chlorophenyl)methyl-[1-[(3,5-dimethylphenyl)-methylcarbamoyl]-2-methylazetidine-2-carbonyl]amino]butanoic acid;1-isocyanato-3,5-dimethylbenzene;methyl 4-[(4-chlorophenyl)methyl-[1-[(3,5-dimethylphenyl)carbamoyl]-2-methylazetidine-2-carbonyl]amino]butanoate;methyl 4-[(4-chlorophenyl)methyl-(2-methylazetidine-2-carbonyl)amino]butanoate

C103H126Cl4N12O16 — CID 159247829

IUPAC4-[(4-chlorophenyl)methyl-[1-[(3,5-dimethylphenyl)carbamoyl]-2-methylazetidine-2-carbonyl]amino]butanoic acid;4-[(4-chlorophenyl)methyl-[1-[(3,5-dimethylphenyl)-methylcarbamoyl]-2-methylazetidine-2-carbonyl]amino]butanoic acid;1-isocyanato-3,5-dimethylbenzene;methyl 4-[(4-chlorophenyl)methyl-[1-[(3,5-dimethylphenyl)carbamoyl]-2-methylazetidine-2-carbonyl]amino]butanoate;methyl 4-[(4-chlorophenyl)methyl-(2-methylazetidine-2-carbonyl)amino]butanoate
SMILESCOC(=O)CCCN(Cc1ccc(Cl)cc1)C(=O)C1(C)CCN1.COC(=O)CCCN(Cc1ccc(Cl)cc1)C(=O)C1(C)CCN1C(=O)Nc1cc(C)cc(C)c1.Cc1cc(C)cc(N(C)C(=O)N2CCC2(C)C(=O)N(CCCC(=O)O)Cc2ccc(Cl)cc2)c1.Cc1cc(C)cc(N=C=O)c1.Cc1cc(C)cc(NC(=O)N2CCC2(C)C(=O)N(CCCC(=O)O)Cc2ccc(Cl)cc2)c1
InChIInChI=1S/2C26H32ClN3O4.C25H30ClN3O4.C17H23ClN2O3.C9H9NO/c1-18-14-19(2)16-22(15-18)28-25(33)30-13-11-26(30,3)24(32)29(12-5-6-23(31)34-4)17-20-7-9-21(27)10-8-20;1-18-14-19(2)16-22(15-18)28(4)25(34)30-13-11-26(30,3)24(33)29(12-5-6-23(31)32)17-20-7-9-21(27)10-8-20;1-17-13-18(2)15-21(14-17)27-24(33)29-12-10-25(29,3)23(32)28(11-4-5-22(30)31)16-19-6-8-20(26)9-7-19;1-17(9-10-19-17)16(22)20(11-3-4-15(21)23-2)12-13-5-7-14(18)8-6-13;1-7-3-8(2)5-9(4-7)10-6-11/h7-10,14-16H,5-6,11-13,17H2,1-4H3,(H,28,33);7-10,14-16H,5-6,11-13,17H2,1-4H3,(H,31,32);6-9,13-15H,4-5,10-12,16H2,1-3H3,(H,27,33)(H,30,31);5-8,19H,3-4,9-12H2,1-2H3;3-5H,1-2H3
InChIKeyKUXFPJVFCDLHLA-UHFFFAOYSA-N
MW1930.02 g/mol
LogP19.30
Rot. Bonds32

About 4-[(4-chlorophenyl)methyl-[1-[(3,5-dimethylphenyl)carbamoyl]-2-methylazetidine-2-carbonyl]amino]butanoic acid;4-[(4-chlorophenyl)methyl-[1-[(3,5-dimethylphenyl)-methylcarbamoyl]-2-methylazetidine-2-carbonyl]amino]butanoic acid;1-isocyanato-3,5-dimethylbenzene;methyl 4-[(4-chlorophenyl)methyl-[1-[(3,5-dimethylphenyl)carbamoyl]-2-methylazetidine-2-carbonyl]amino]butanoate;methyl 4-[(4-chlorophenyl)methyl-(2-methylazetidine-2-carbonyl)amino]butanoate

4-[(4-chlorophenyl)methyl-[1-[(3,5-dimethylphenyl)carbamoyl]-2-methylazetidine-2-carbonyl]amino]butanoic acid;4-[(4-chlorophenyl)methyl-[1-[(3,5-dimethylphenyl)-methylcarbamoyl]-2-methylazetidine-2-carbonyl]amino]butanoic acid;1-isocyanato-3,5-dimethylbenzene;methyl 4-[(4-chlorophenyl)methyl-[1-[(3,5-dimethylphenyl)carbamoyl]-2-methylazetidine-2-carbonyl]amino]butanoate;methyl 4-[(4-chlorophenyl)methyl-(2-methylazetidine-2-carbonyl)amino]butanoate (PubChem CID 159247829) has the molecular formula C103H126Cl4N12O16 and a molecular weight of 1930.02 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methyl-[1-[(3,5-dimethylphenyl)carbamoyl]-2-methylazetidine-2-carbonyl]amino]butanoic acid;4-[(4-chlorophenyl)methyl-[1-[(3,5-dimethylphenyl)-methylcarbamoyl]-2-methylazetidine-2-carbonyl]amino]butanoic acid;1-isocyanato-3,5-dimethylbenzene;methyl 4-[(4-chlorophenyl)methyl-[1-[(3,5-dimethylphenyl)carbamoyl]-2-methylazetidine-2-carbonyl]amino]butanoate;methyl 4-[(4-chlorophenyl)methyl-(2-methylazetidine-2-carbonyl)amino]butanoate.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methyl-[1-[(3,5-dimethylphenyl)carbamoyl]-2-methylazetidine-2-carbonyl]amino]butanoic acid;4-[(4-chlorophenyl)methyl-[1-[(3,5-dimethylphenyl)-methylcarbamoyl]-2-methylazetidine-2-carbonyl]amino]butanoic acid;1-isocyanato-3,5-dimethylbenzene;methyl 4-[(4-chlorophenyl)methyl-[1-[(3,5-dimethylphenyl)carbamoyl]-2-methylazetidine-2-carbonyl]amino]butanoate;methyl 4-[(4-chlorophenyl)methyl-(2-methylazetidine-2-carbonyl)amino]butanoate
PubChem CID159247829
Molecular FormulaC103H126Cl4N12O16
Molecular Weight1930.02 g/mol
Exact Mass1926.82
IUPAC Name4-[(4-chlorophenyl)methyl-[1-[(3,5-dimethylphenyl)carbamoyl]-2-methylazetidine-2-carbonyl]amino]butanoic acid;4-[(4-chlorophenyl)methyl-[1-[(3,5-dimethylphenyl)-methylcarbamoyl]-2-methylazetidine-2-carbonyl]amino]butanoic acid;1-isocyanato-3,5-dimethylbenzene;methyl 4-[(4-chlorophenyl)methyl-[1-[(3,5-dimethylphenyl)carbamoyl]-2-methylazetidine-2-carbonyl]amino]butanoate;methyl 4-[(4-chlorophenyl)methyl-(2-methylazetidine-2-carbonyl)amino]butanoate
SMILESCOC(=O)CCCN(Cc1ccc(Cl)cc1)C(=O)C1(C)CCN1.COC(=O)CCCN(Cc1ccc(Cl)cc1)C(=O)C1(C)CCN1C(=O)Nc1cc(C)cc(C)c1.Cc1cc(C)cc(N(C)C(=O)N2CCC2(C)C(=O)N(CCCC(=O)O)Cc2ccc(Cl)cc2)c1.Cc1cc(C)cc(N=C=O)c1.Cc1cc(C)cc(NC(=O)N2CCC2(C)C(=O)N(CCCC(=O)O)Cc2ccc(Cl)cc2)c1
InChIInChI=1S/2C26H32ClN3O4.C25H30ClN3O4.C17H23ClN2O3.C9H9NO/c1-18-14-19(2)16-22(15-18)28-25(33)30-13-11-26(30,3)24(32)29(12-5-6-23(31)34-4)17-20-7-9-21(27)10-8-20;1-18-14-19(2)16-22(15-18)28(4)25(34)30-13-11-26(30,3)24(33)29(12-5-6-23(31)32)17-20-7-9-21(27)10-8-20;1-17-13-18(2)15-21(14-17)27-24(33)29-12-10-25(29,3)23(32)28(11-4-5-22(30)31)16-19-6-8-20(26)9-7-19;1-17(9-10-19-17)16(22)20(11-3-4-15(21)23-2)12-13-5-7-14(18)8-6-13;1-7-3-8(2)5-9(4-7)10-6-11/h7-10,14-16H,5-6,11-13,17H2,1-4H3,(H,28,33);7-10,14-16H,5-6,11-13,17H2,1-4H3,(H,31,32);6-9,13-15H,4-5,10-12,16H2,1-3H3,(H,27,33)(H,30,31);5-8,19H,3-4,9-12H2,1-2H3;3-5H,1-2H3
InChIKeyKUXFPJVFCDLHLA-UHFFFAOYSA-N
XLogP19.30
TPSA338.13 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds32
Heavy Atoms135
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001930.02
LogP ≤ 519.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze 4-[(4-chlorophenyl)methyl-[1-[(3,5-dimethylphenyl)carbamoyl]-2-methylazetidine-2-carbonyl]amino]butanoic acid;4-[(4-chlorophenyl)methyl-[1-[(3,5-dimethylphenyl)-methylcarbamoyl]-2-methylazetidine-2-carbonyl]amino]butanoic acid;1-isocyanato-3,5-dimethylbenzene;methyl 4-[(4-chlorophenyl)methyl-[1-[(3,5-dimethylphenyl)carbamoyl]-2-methylazetidine-2-carbonyl]amino]butanoate;methyl 4-[(4-chlorophenyl)methyl-(2-methylazetidine-2-carbonyl)amino]butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methyl-[1-[(3,5-dimethylphenyl)carbamoyl]-2-methylazetidine-2-carbonyl]amino]butanoic acid;4-[(4-chlorophenyl)methyl-[1-[(3,5-dimethylphenyl)-methylcarbamoyl]-2-methylazetidine-2-carbonyl]amino]butanoic acid;1-isocyanato-3,5-dimethylbenzene;methyl 4-[(4-chlorophenyl)methyl-[1-[(3,5-dimethylphenyl)carbamoyl]-2-methylazetidine-2-carbonyl]amino]butanoate;methyl 4-[(4-chlorophenyl)methyl-(2-methylazetidine-2-carbonyl)amino]butanoate?
The IUPAC name of 4-[(4-chlorophenyl)methyl-[1-[(3,5-dimethylphenyl)carbamoyl]-2-methylazetidine-2-carbonyl]amino]butanoic acid;4-[(4-chlorophenyl)methyl-[1-[(3,5-dimethylphenyl)-methylcarbamoyl]-2-methylazetidine-2-carbonyl]amino]butanoic acid;1-isocyanato-3,5-dimethylbenzene;methyl 4-[(4-chlorophenyl)methyl-[1-[(3,5-dimethylphenyl)carbamoyl]-2-methylazetidine-2-carbonyl]amino]butanoate;methyl 4-[(4-chlorophenyl)methyl-(2-methylazetidine-2-carbonyl)amino]butanoate (CID 159247829) is 4-[(4-chlorophenyl)methyl-[1-[(3,5-dimethylphenyl)carbamoyl]-2-methylazetidine-2-carbonyl]amino]butanoic acid;4-[(4-chlorophenyl)methyl-[1-[(3,5-dimethylphenyl)-methylcarbamoyl]-2-methylazetidine-2-carbonyl]amino]butanoic acid;1-isocyanato-3,5-dimethylbenzene;methyl 4-[(4-chlorophenyl)methyl-[1-[(3,5-dimethylphenyl)carbamoyl]-2-methylazetidine-2-carbonyl]amino]butanoate;methyl 4-[(4-chlorophenyl)methyl-(2-methylazetidine-2-carbonyl)amino]butanoate.
What is the SMILES notation for 4-[(4-chlorophenyl)methyl-[1-[(3,5-dimethylphenyl)carbamoyl]-2-methylazetidine-2-carbonyl]amino]butanoic acid;4-[(4-chlorophenyl)methyl-[1-[(3,5-dimethylphenyl)-methylcarbamoyl]-2-methylazetidine-2-carbonyl]amino]butanoic acid;1-isocyanato-3,5-dimethylbenzene;methyl 4-[(4-chlorophenyl)methyl-[1-[(3,5-dimethylphenyl)carbamoyl]-2-methylazetidine-2-carbonyl]amino]butanoate;methyl 4-[(4-chlorophenyl)methyl-(2-methylazetidine-2-carbonyl)amino]butanoate?
The canonical SMILES for 4-[(4-chlorophenyl)methyl-[1-[(3,5-dimethylphenyl)carbamoyl]-2-methylazetidine-2-carbonyl]amino]butanoic acid;4-[(4-chlorophenyl)methyl-[1-[(3,5-dimethylphenyl)-methylcarbamoyl]-2-methylazetidine-2-carbonyl]amino]butanoic acid;1-isocyanato-3,5-dimethylbenzene;methyl 4-[(4-chlorophenyl)methyl-[1-[(3,5-dimethylphenyl)carbamoyl]-2-methylazetidine-2-carbonyl]amino]butanoate;methyl 4-[(4-chlorophenyl)methyl-(2-methylazetidine-2-carbonyl)amino]butanoate is COC(=O)CCCN(Cc1ccc(Cl)cc1)C(=O)C1(C)CCN1.COC(=O)CCCN(Cc1ccc(Cl)cc1)C(=O)C1(C)CCN1C(=O)Nc1cc(C)cc(C)c1.Cc1cc(C)cc(N(C)C(=O)N2CCC2(C)C(=O)N(CCCC(=O)O)Cc2ccc(Cl)cc2)c1.Cc1cc(C)cc(N=C=O)c1.Cc1cc(C)cc(NC(=O)N2CCC2(C)C(=O)N(CCCC(=O)O)Cc2ccc(Cl)cc2)c1.
What is the InChIKey of 4-[(4-chlorophenyl)methyl-[1-[(3,5-dimethylphenyl)carbamoyl]-2-methylazetidine-2-carbonyl]amino]butanoic acid;4-[(4-chlorophenyl)methyl-[1-[(3,5-dimethylphenyl)-methylcarbamoyl]-2-methylazetidine-2-carbonyl]amino]butanoic acid;1-isocyanato-3,5-dimethylbenzene;methyl 4-[(4-chlorophenyl)methyl-[1-[(3,5-dimethylphenyl)carbamoyl]-2-methylazetidine-2-carbonyl]amino]butanoate;methyl 4-[(4-chlorophenyl)methyl-(2-methylazetidine-2-carbonyl)amino]butanoate?
The InChIKey is KUXFPJVFCDLHLA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H32ClN3O4.C25H30ClN3O4.C17H23ClN2O3.C9H9NO/c1-18-14-19(2)16-22(15-18)28-25(33)30-13-11-26(30,3)24(32)29(12-5-6-23(31)34-4)17-20-7-9-21(27)10-8-20;1-18-14-19(2)16-22(15-18)28(4)25(34)30-13-11-26(30,3)24(33)29(12-5-6-23(31)32)17-20-7-9-21(27)10-8-20;1-17-13-18(2)15-21(14-17)27-24(33)29-12-10-25(29,3)23(32)28(11-4-5-22(30)31)16-19-6-8-20(26)9-7-19;1-17(9-10-19-17)16(22)20(11-3-4-15(21)23-2)12-13-5-7-14(18)8-6-13;1-7-3-8(2)5-9(4-7)10-6-11/h7-10,14-16H,5-6,11-13,17H2,1-4H3,(H,28,33);7-10,14-16H,5-6,11-13,17H2,1-4H3,(H,31,32);6-9,13-15H,4-5,10-12,16H2,1-3H3,(H,27,33)(H,30,31);5-8,19H,3-4,9-12H2,1-2H3;3-5H,1-2H3.
What are the key properties of 4-[(4-chlorophenyl)methyl-[1-[(3,5-dimethylphenyl)carbamoyl]-2-methylazetidine-2-carbonyl]amino]butanoic acid;4-[(4-chlorophenyl)methyl-[1-[(3,5-dimethylphenyl)-methylcarbamoyl]-2-methylazetidine-2-carbonyl]amino]butanoic acid;1-isocyanato-3,5-dimethylbenzene;methyl 4-[(4-chlorophenyl)methyl-[1-[(3,5-dimethylphenyl)carbamoyl]-2-methylazetidine-2-carbonyl]amino]butanoate;methyl 4-[(4-chlorophenyl)methyl-(2-methylazetidine-2-carbonyl)amino]butanoate?
4-[(4-chlorophenyl)methyl-[1-[(3,5-dimethylphenyl)carbamoyl]-2-methylazetidine-2-carbonyl]amino]butanoic acid;4-[(4-chlorophenyl)methyl-[1-[(3,5-dimethylphenyl)-methylcarbamoyl]-2-methylazetidine-2-carbonyl]amino]butanoic acid;1-isocyanato-3,5-dimethylbenzene;methyl 4-[(4-chlorophenyl)methyl-[1-[(3,5-dimethylphenyl)carbamoyl]-2-methylazetidine-2-carbonyl]amino]butanoate;methyl 4-[(4-chlorophenyl)methyl-(2-methylazetidine-2-carbonyl)amino]butanoate has a molecular weight of 1930.02 g/mol, XLogP of 19.30, 32 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methyl-[1-[(3,5-dimethylphenyl)carbamoyl]-2-methylazetidine-2-carbonyl]amino]butanoic acid;4-[(4-chlorophenyl)methyl-[1-[(3,5-dimethylphenyl)-methylcarbamoyl]-2-methylazetidine-2-carbonyl]amino]butanoic acid;1-isocyanato-3,5-dimethylbenzene;methyl 4-[(4-chlorophenyl)methyl-[1-[(3,5-dimethylphenyl)carbamoyl]-2-methylazetidine-2-carbonyl]amino]butanoate;methyl 4-[(4-chlorophenyl)methyl-(2-methylazetidine-2-carbonyl)amino]butanoate is sourced from PubChem (CID 159247829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).