N-[5-benzyl-8-(3-ethyl-2-oxo-1,3-diazinan-1-yl)-3-hydroxy-9-methyl-7-oxo-1-phenyldecan-2-yl]-2-(2,6-dimethylphenoxy)acetamide;ethyl N-[5-benzyl-3-hydroxy-9-methyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxo-1-phenyldecan-2-yl]carbamate;methane

C77H107N7O10S — CID 160640921

About N-[5-benzyl-8-(3-ethyl-2-oxo-1,3-diazinan-1-yl)-3-hydroxy-9-methyl-7-oxo-1-phenyldecan-2-yl]-2-(2,6-dimethylphenoxy)acetamide;ethyl N-[5-benzyl-3-hydroxy-9-methyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxo-1-phenyldecan-2-yl]carbamate;methane

N-[5-benzyl-8-(3-ethyl-2-oxo-1,3-diazinan-1-yl)-3-hydroxy-9-methyl-7-oxo-1-phenyldecan-2-yl]-2-(2,6-dimethylphenoxy)acetamide;ethyl N-[5-benzyl-3-hydroxy-9-methyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxo-1-phenyldecan-2-yl]carbamate;methane (PubChem CID 160640921) has the molecular formula C77H107N7O10S and a molecular weight of 1322.81 g/mol. Its IUPAC name is N-[5-benzyl-8-(3-ethyl-2-oxo-1,3-diazinan-1-yl)-3-hydroxy-9-methyl-7-oxo-1-phenyldecan-2-yl]-2-(2,6-dimethylphenoxy)acetamide;ethyl N-[5-benzyl-3-hydroxy-9-methyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxo-1-phenyldecan-2-yl]carbamate;methane.

Molecular Properties

• Compound Name: N-[5-benzyl-8-(3-ethyl-2-oxo-1,3-diazinan-1-yl)-3-hydroxy-9-methyl-7-oxo-1-phenyldecan-2-yl]-2-(2,6-dimethylphenoxy)acetamide;ethyl N-[5-benzyl-3-hydroxy-9-methyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxo-1-phenyldecan-2-yl]carbamate;methane
• PubChem CID: 160640921
• Molecular Formula: C77H107N7O10S
• Molecular Weight: 1322.81 g/mol
• Exact Mass: 1321.78
• IUPAC Name: N-[5-benzyl-8-(3-ethyl-2-oxo-1,3-diazinan-1-yl)-3-hydroxy-9-methyl-7-oxo-1-phenyldecan-2-yl]-2-(2,6-dimethylphenoxy)acetamide;ethyl N-[5-benzyl-3-hydroxy-9-methyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxo-1-phenyldecan-2-yl]carbamate;methane
• SMILES: C.CCN1CCCN(C(C(=O)CC(Cc2ccccc2)CC(O)C(Cc2ccccc2)NC(=O)COc2c(C)cccc2C)C(C)C)C1=O.CCOC(=O)NC(Cc1ccccc1)C(O)CC(CC(=O)C(NC(=O)N(C)Cc1csc(C(C)C)n1)C(C)C)Cc1ccccc1
• InChI: InChI=1S/C40H53N3O5.C36H50N4O5S.CH4/c1-6-42-21-14-22-43(40(42)47)38(28(2)3)36(45)26-33(23-31-17-9-7-10-18-31)25-35(44)34(24-32-19-11-8-12-20-32)41-37(46)27-48-39-29(4)15-13-16-30(39)5;1-7-45-36(44)38-30(19-27-16-12-9-13-17-27)31(41)20-28(18-26-14-10-8-11-15-26)21-32(42)33(24(2)3)39-35(43)40(6)22-29-23-46-34(37-29)25(4)5;/h7-13,15-20,28,33-35,38,44H,6,14,21-27H2,1-5H3,(H,41,46);8-17,23-25,28,30-31,33,41H,7,18-22H2,1-6H3,(H,38,44)(H,39,43);1H4
• InChIKey: RJDVDEFSUSOXGK-UHFFFAOYSA-N
• XLogP: 13.15
• TPSA: 220.04 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 34
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1322.81
LogP ≤ 5	13.15
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-[5-benzyl-8-(3-ethyl-2-oxo-1,3-diazinan-1-yl)-3-hydroxy-9-methyl-7-oxo-1-phenyldecan-2-yl]-2-(2,6-dimethylphenoxy)acetamide;ethyl N-[5-benzyl-3-hydroxy-9-methyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxo-1-phenyldecan-2-yl]carbamate;methane?

The IUPAC name of N-[5-benzyl-8-(3-ethyl-2-oxo-1,3-diazinan-1-yl)-3-hydroxy-9-methyl-7-oxo-1-phenyldecan-2-yl]-2-(2,6-dimethylphenoxy)acetamide;ethyl N-[5-benzyl-3-hydroxy-9-methyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxo-1-phenyldecan-2-yl]carbamate;methane (CID 160640921) is N-[5-benzyl-8-(3-ethyl-2-oxo-1,3-diazinan-1-yl)-3-hydroxy-9-methyl-7-oxo-1-phenyldecan-2-yl]-2-(2,6-dimethylphenoxy)acetamide;ethyl N-[5-benzyl-3-hydroxy-9-methyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxo-1-phenyldecan-2-yl]carbamate;methane.

What is the SMILES notation for N-[5-benzyl-8-(3-ethyl-2-oxo-1,3-diazinan-1-yl)-3-hydroxy-9-methyl-7-oxo-1-phenyldecan-2-yl]-2-(2,6-dimethylphenoxy)acetamide;ethyl N-[5-benzyl-3-hydroxy-9-methyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxo-1-phenyldecan-2-yl]carbamate;methane?

The canonical SMILES for N-[5-benzyl-8-(3-ethyl-2-oxo-1,3-diazinan-1-yl)-3-hydroxy-9-methyl-7-oxo-1-phenyldecan-2-yl]-2-(2,6-dimethylphenoxy)acetamide;ethyl N-[5-benzyl-3-hydroxy-9-methyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxo-1-phenyldecan-2-yl]carbamate;methane is C.CCN1CCCN(C(C(=O)CC(Cc2ccccc2)CC(O)C(Cc2ccccc2)NC(=O)COc2c(C)cccc2C)C(C)C)C1=O.CCOC(=O)NC(Cc1ccccc1)C(O)CC(CC(=O)C(NC(=O)N(C)Cc1csc(C(C)C)n1)C(C)C)Cc1ccccc1.

What is the InChIKey of N-[5-benzyl-8-(3-ethyl-2-oxo-1,3-diazinan-1-yl)-3-hydroxy-9-methyl-7-oxo-1-phenyldecan-2-yl]-2-(2,6-dimethylphenoxy)acetamide;ethyl N-[5-benzyl-3-hydroxy-9-methyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxo-1-phenyldecan-2-yl]carbamate;methane?

The InChIKey is RJDVDEFSUSOXGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H53N3O5.C36H50N4O5S.CH4/c1-6-42-21-14-22-43(40(42)47)38(28(2)3)36(45)26-33(23-31-17-9-7-10-18-31)25-35(44)34(24-32-19-11-8-12-20-32)41-37(46)27-48-39-29(4)15-13-16-30(39)5;1-7-45-36(44)38-30(19-27-16-12-9-13-17-27)31(41)20-28(18-26-14-10-8-11-15-26)21-32(42)33(24(2)3)39-35(43)40(6)22-29-23-46-34(37-29)25(4)5;/h7-13,15-20,28,33-35,38,44H,6,14,21-27H2,1-5H3,(H,41,46);8-17,23-25,28,30-31,33,41H,7,18-22H2,1-6H3,(H,38,44)(H,39,43);1H4.

What are the key properties of N-[5-benzyl-8-(3-ethyl-2-oxo-1,3-diazinan-1-yl)-3-hydroxy-9-methyl-7-oxo-1-phenyldecan-2-yl]-2-(2,6-dimethylphenoxy)acetamide;ethyl N-[5-benzyl-3-hydroxy-9-methyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxo-1-phenyldecan-2-yl]carbamate;methane?

N-[5-benzyl-8-(3-ethyl-2-oxo-1,3-diazinan-1-yl)-3-hydroxy-9-methyl-7-oxo-1-phenyldecan-2-yl]-2-(2,6-dimethylphenoxy)acetamide;ethyl N-[5-benzyl-3-hydroxy-9-methyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxo-1-phenyldecan-2-yl]carbamate;methane has a molecular weight of 1322.81 g/mol, XLogP of 13.15, 34 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-benzyl-8-(3-ethyl-2-oxo-1,3-diazinan-1-yl)-3-hydroxy-9-methyl-7-oxo-1-phenyldecan-2-yl]-2-(2,6-dimethylphenoxy)acetamide;ethyl N-[5-benzyl-3-hydroxy-9-methyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxo-1-phenyldecan-2-yl]carbamate;methane is sourced from PubChem (CID 160640921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).