2-[(4-chlorophenyl)methyl-[1-[2-(3,5-dimethylphenyl)acetyl]-2-methylazetidine-2-carbonyl]amino]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-(3,5-dimethylphenyl)acetyl]-2-methyl-N-(2-oxobutyl)azetidine-2-carboxamide

C50H58Cl2N4O7 — CID 160766771

IUPAC2-[(4-chlorophenyl)methyl-[1-[2-(3,5-dimethylphenyl)acetyl]-2-methylazetidine-2-carbonyl]amino]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-(3,5-dimethylphenyl)acetyl]-2-methyl-N-(2-oxobutyl)azetidine-2-carboxamide
SMILESCCC(=O)CN(Cc1ccc(Cl)cc1)C(=O)C1(C)CCN1C(=O)Cc1cc(C)cc(C)c1.Cc1cc(C)cc(CC(=O)N2CCC2(C)C(=O)N(CC(=O)O)Cc2ccc(Cl)cc2)c1
InChIInChI=1S/C26H31ClN2O3.C24H27ClN2O4/c1-5-23(30)17-28(16-20-6-8-22(27)9-7-20)25(32)26(4)10-11-29(26)24(31)15-21-13-18(2)12-19(3)14-21;1-16-10-17(2)12-19(11-16)13-21(28)27-9-8-24(27,3)23(31)26(15-22(29)30)14-18-4-6-20(25)7-5-18/h6-9,12-14H,5,10-11,15-17H2,1-4H3;4-7,10-12H,8-9,13-15H2,1-3H3,(H,29,30)
InChIKeyRYTYJYOQLDUBOT-UHFFFAOYSA-N
MW897.94 g/mol
LogP8.10
Rot. Bonds15

About 2-[(4-chlorophenyl)methyl-[1-[2-(3,5-dimethylphenyl)acetyl]-2-methylazetidine-2-carbonyl]amino]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-(3,5-dimethylphenyl)acetyl]-2-methyl-N-(2-oxobutyl)azetidine-2-carboxamide

2-[(4-chlorophenyl)methyl-[1-[2-(3,5-dimethylphenyl)acetyl]-2-methylazetidine-2-carbonyl]amino]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-(3,5-dimethylphenyl)acetyl]-2-methyl-N-(2-oxobutyl)azetidine-2-carboxamide (PubChem CID 160766771) has the molecular formula C50H58Cl2N4O7 and a molecular weight of 897.94 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl-[1-[2-(3,5-dimethylphenyl)acetyl]-2-methylazetidine-2-carbonyl]amino]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-(3,5-dimethylphenyl)acetyl]-2-methyl-N-(2-oxobutyl)azetidine-2-carboxamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl-[1-[2-(3,5-dimethylphenyl)acetyl]-2-methylazetidine-2-carbonyl]amino]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-(3,5-dimethylphenyl)acetyl]-2-methyl-N-(2-oxobutyl)azetidine-2-carboxamide
PubChem CID160766771
Molecular FormulaC50H58Cl2N4O7
Molecular Weight897.94 g/mol
Exact Mass896.37
IUPAC Name2-[(4-chlorophenyl)methyl-[1-[2-(3,5-dimethylphenyl)acetyl]-2-methylazetidine-2-carbonyl]amino]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-(3,5-dimethylphenyl)acetyl]-2-methyl-N-(2-oxobutyl)azetidine-2-carboxamide
SMILESCCC(=O)CN(Cc1ccc(Cl)cc1)C(=O)C1(C)CCN1C(=O)Cc1cc(C)cc(C)c1.Cc1cc(C)cc(CC(=O)N2CCC2(C)C(=O)N(CC(=O)O)Cc2ccc(Cl)cc2)c1
InChIInChI=1S/C26H31ClN2O3.C24H27ClN2O4/c1-5-23(30)17-28(16-20-6-8-22(27)9-7-20)25(32)26(4)10-11-29(26)24(31)15-21-13-18(2)12-19(3)14-21;1-16-10-17(2)12-19(11-16)13-21(28)27-9-8-24(27,3)23(31)26(15-22(29)30)14-18-4-6-20(25)7-5-18/h6-9,12-14H,5,10-11,15-17H2,1-4H3;4-7,10-12H,8-9,13-15H2,1-3H3,(H,29,30)
InChIKeyRYTYJYOQLDUBOT-UHFFFAOYSA-N
XLogP8.10
TPSA135.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500897.94
LogP ≤ 58.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(4-chlorophenyl)methyl-[1-[2-(3,5-dimethylphenyl)acetyl]-2-methylazetidine-2-carbonyl]amino]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-(3,5-dimethylphenyl)acetyl]-2-methyl-N-(2-oxobutyl)azetidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl-[1-[2-(3,5-dimethylphenyl)acetyl]-2-methylazetidine-2-carbonyl]amino]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-(3,5-dimethylphenyl)acetyl]-2-methyl-N-(2-oxobutyl)azetidine-2-carboxamide?
The IUPAC name of 2-[(4-chlorophenyl)methyl-[1-[2-(3,5-dimethylphenyl)acetyl]-2-methylazetidine-2-carbonyl]amino]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-(3,5-dimethylphenyl)acetyl]-2-methyl-N-(2-oxobutyl)azetidine-2-carboxamide (CID 160766771) is 2-[(4-chlorophenyl)methyl-[1-[2-(3,5-dimethylphenyl)acetyl]-2-methylazetidine-2-carbonyl]amino]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-(3,5-dimethylphenyl)acetyl]-2-methyl-N-(2-oxobutyl)azetidine-2-carboxamide.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl-[1-[2-(3,5-dimethylphenyl)acetyl]-2-methylazetidine-2-carbonyl]amino]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-(3,5-dimethylphenyl)acetyl]-2-methyl-N-(2-oxobutyl)azetidine-2-carboxamide?
The canonical SMILES for 2-[(4-chlorophenyl)methyl-[1-[2-(3,5-dimethylphenyl)acetyl]-2-methylazetidine-2-carbonyl]amino]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-(3,5-dimethylphenyl)acetyl]-2-methyl-N-(2-oxobutyl)azetidine-2-carboxamide is CCC(=O)CN(Cc1ccc(Cl)cc1)C(=O)C1(C)CCN1C(=O)Cc1cc(C)cc(C)c1.Cc1cc(C)cc(CC(=O)N2CCC2(C)C(=O)N(CC(=O)O)Cc2ccc(Cl)cc2)c1.
What is the InChIKey of 2-[(4-chlorophenyl)methyl-[1-[2-(3,5-dimethylphenyl)acetyl]-2-methylazetidine-2-carbonyl]amino]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-(3,5-dimethylphenyl)acetyl]-2-methyl-N-(2-oxobutyl)azetidine-2-carboxamide?
The InChIKey is RYTYJYOQLDUBOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN2O3.C24H27ClN2O4/c1-5-23(30)17-28(16-20-6-8-22(27)9-7-20)25(32)26(4)10-11-29(26)24(31)15-21-13-18(2)12-19(3)14-21;1-16-10-17(2)12-19(11-16)13-21(28)27-9-8-24(27,3)23(31)26(15-22(29)30)14-18-4-6-20(25)7-5-18/h6-9,12-14H,5,10-11,15-17H2,1-4H3;4-7,10-12H,8-9,13-15H2,1-3H3,(H,29,30).
What are the key properties of 2-[(4-chlorophenyl)methyl-[1-[2-(3,5-dimethylphenyl)acetyl]-2-methylazetidine-2-carbonyl]amino]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-(3,5-dimethylphenyl)acetyl]-2-methyl-N-(2-oxobutyl)azetidine-2-carboxamide?
2-[(4-chlorophenyl)methyl-[1-[2-(3,5-dimethylphenyl)acetyl]-2-methylazetidine-2-carbonyl]amino]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-(3,5-dimethylphenyl)acetyl]-2-methyl-N-(2-oxobutyl)azetidine-2-carboxamide has a molecular weight of 897.94 g/mol, XLogP of 8.10, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl-[1-[2-(3,5-dimethylphenyl)acetyl]-2-methylazetidine-2-carbonyl]amino]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-(3,5-dimethylphenyl)acetyl]-2-methyl-N-(2-oxobutyl)azetidine-2-carboxamide is sourced from PubChem (CID 160766771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).