2-(2,6-dimethylphenoxy)-N-[(2S,3S,5S,8S)-5-(2-ethylbutyl)-3-hydroxy-9-methyl-7-oxo-8-(2-oxo-1,3-diazinan-1-yl)-1-phenyldecan-2-yl]acetamide

C37H55N3O5 — CID 5493699

About 2-(2,6-dimethylphenoxy)-N-[(2S,3S,5S,8S)-5-(2-ethylbutyl)-3-hydroxy-9-methyl-7-oxo-8-(2-oxo-1,3-diazinan-1-yl)-1-phenyldecan-2-yl]acetamide

2-(2,6-dimethylphenoxy)-N-[(2S,3S,5S,8S)-5-(2-ethylbutyl)-3-hydroxy-9-methyl-7-oxo-8-(2-oxo-1,3-diazinan-1-yl)-1-phenyldecan-2-yl]acetamide (PubChem CID 5493699) has the molecular formula C37H55N3O5 and a molecular weight of 621.86 g/mol. Its IUPAC name is 2-(2,6-dimethylphenoxy)-N-[(2S,3S,5S,8S)-5-(2-ethylbutyl)-3-hydroxy-9-methyl-7-oxo-8-(2-oxo-1,3-diazinan-1-yl)-1-phenyldecan-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-(2,6-dimethylphenoxy)-N-[(2S,3S,5S,8S)-5-(2-ethylbutyl)-3-hydroxy-9-methyl-7-oxo-8-(2-oxo-1,3-diazinan-1-yl)-1-phenyldecan-2-yl]acetamide
• PubChem CID: 5493699
• Molecular Formula: C37H55N3O5
• Molecular Weight: 621.86 g/mol
• Exact Mass: 621.41
• IUPAC Name: 2-(2,6-dimethylphenoxy)-N-[(2S,3S,5S,8S)-5-(2-ethylbutyl)-3-hydroxy-9-methyl-7-oxo-8-(2-oxo-1,3-diazinan-1-yl)-1-phenyldecan-2-yl]acetamide
• SMILES: CCC(CC)C[C@H](CC(=O)[C@H](C(C)C)N1CCCNC1=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)COc1c(C)cccc1C
• InChI: InChI=1S/C37H55N3O5/c1-7-28(8-2)20-30(23-33(42)35(25(3)4)40-19-13-18-38-37(40)44)22-32(41)31(21-29-16-10-9-11-17-29)39-34(43)24-45-36-26(5)14-12-15-27(36)6/h9-12,14-17,25,28,30-32,35,41H,7-8,13,18-24H2,1-6H3,(H,38,44)(H,39,43)/t30-,31-,32-,35-/m0/s1
• InChIKey: ZCNCMPNGGBVRLS-ABVVNCBOSA-N
• XLogP: 6.00
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 18
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.86
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dimethylphenoxy)-N-[(2S,3S,5S,8S)-5-(2-ethylbutyl)-3-hydroxy-9-methyl-7-oxo-8-(2-oxo-1,3-diazinan-1-yl)-1-phenyldecan-2-yl]acetamide?

The IUPAC name of 2-(2,6-dimethylphenoxy)-N-[(2S,3S,5S,8S)-5-(2-ethylbutyl)-3-hydroxy-9-methyl-7-oxo-8-(2-oxo-1,3-diazinan-1-yl)-1-phenyldecan-2-yl]acetamide (CID 5493699) is 2-(2,6-dimethylphenoxy)-N-[(2S,3S,5S,8S)-5-(2-ethylbutyl)-3-hydroxy-9-methyl-7-oxo-8-(2-oxo-1,3-diazinan-1-yl)-1-phenyldecan-2-yl]acetamide.

What is the SMILES notation for 2-(2,6-dimethylphenoxy)-N-[(2S,3S,5S,8S)-5-(2-ethylbutyl)-3-hydroxy-9-methyl-7-oxo-8-(2-oxo-1,3-diazinan-1-yl)-1-phenyldecan-2-yl]acetamide?

The canonical SMILES for 2-(2,6-dimethylphenoxy)-N-[(2S,3S,5S,8S)-5-(2-ethylbutyl)-3-hydroxy-9-methyl-7-oxo-8-(2-oxo-1,3-diazinan-1-yl)-1-phenyldecan-2-yl]acetamide is CCC(CC)C[C@H](CC(=O)[C@H](C(C)C)N1CCCNC1=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)COc1c(C)cccc1C.

What is the InChIKey of 2-(2,6-dimethylphenoxy)-N-[(2S,3S,5S,8S)-5-(2-ethylbutyl)-3-hydroxy-9-methyl-7-oxo-8-(2-oxo-1,3-diazinan-1-yl)-1-phenyldecan-2-yl]acetamide?

The InChIKey is ZCNCMPNGGBVRLS-ABVVNCBOSA-N. The full InChI is InChI=1S/C37H55N3O5/c1-7-28(8-2)20-30(23-33(42)35(25(3)4)40-19-13-18-38-37(40)44)22-32(41)31(21-29-16-10-9-11-17-29)39-34(43)24-45-36-26(5)14-12-15-27(36)6/h9-12,14-17,25,28,30-32,35,41H,7-8,13,18-24H2,1-6H3,(H,38,44)(H,39,43)/t30-,31-,32-,35-/m0/s1.

What are the key properties of 2-(2,6-dimethylphenoxy)-N-[(2S,3S,5S,8S)-5-(2-ethylbutyl)-3-hydroxy-9-methyl-7-oxo-8-(2-oxo-1,3-diazinan-1-yl)-1-phenyldecan-2-yl]acetamide?

2-(2,6-dimethylphenoxy)-N-[(2S,3S,5S,8S)-5-(2-ethylbutyl)-3-hydroxy-9-methyl-7-oxo-8-(2-oxo-1,3-diazinan-1-yl)-1-phenyldecan-2-yl]acetamide has a molecular weight of 621.86 g/mol, XLogP of 6.00, 18 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dimethylphenoxy)-N-[(2S,3S,5S,8S)-5-(2-ethylbutyl)-3-hydroxy-9-methyl-7-oxo-8-(2-oxo-1,3-diazinan-1-yl)-1-phenyldecan-2-yl]acetamide is sourced from PubChem (CID 5493699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).