2-(2,6-dimethylphenoxy)-N-[(2S,3S,5S,8S)-5-[(4-fluorophenyl)methyl]-3-hydroxy-9-methyl-7-oxo-8-(2-oxo-1,3-diazinan-1-yl)-1-phenyldecan-2-yl]acetamide

C38H48FN3O5 — CID 159013026

IUPAC2-(2,6-dimethylphenoxy)-N-[(2S,3S,5S,8S)-5-[(4-fluorophenyl)methyl]-3-hydroxy-9-methyl-7-oxo-8-(2-oxo-1,3-diazinan-1-yl)-1-phenyldecan-2-yl]acetamide
SMILESCc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](CC(=O)[C@H](C(C)C)N1CCCNC1=O)Cc1ccc(F)cc1
InChIInChI=1S/C38H48FN3O5/c1-25(2)36(42-19-9-18-40-38(42)46)34(44)23-30(20-29-14-16-31(39)17-15-29)22-33(43)32(21-28-12-6-5-7-13-28)41-35(45)24-47-37-26(3)10-8-11-27(37)4/h5-8,10-17,25,30,32-33,36,43H,9,18-24H2,1-4H3,(H,40,46)(H,41,45)/t30-,32-,33-,36-/m0/s1
InChIKeyAJBLOKATGCJDGF-QWIMVIAWSA-N
MW645.82 g/mol
LogP5.56
Rot. Bonds16

About 2-(2,6-dimethylphenoxy)-N-[(2S,3S,5S,8S)-5-[(4-fluorophenyl)methyl]-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-[(4-fluorophenyl)methyl]-3-hydroxy-9-methyl-7-oxo-8-(2-oxo-1,3-diazinan-1-yl)-1-phenyldecan-2-yl]acetamide (PubChem CID 159013026) has the molecular formula C38H48FN3O5 and a molecular weight of 645.82 g/mol. Its IUPAC name is 2-(2,6-dimethylphenoxy)-N-[(2S,3S,5S,8S)-5-[(4-fluorophenyl)methyl]-3-hydroxy-9-methyl-7-oxo-8-(2-oxo-1,3-diazinan-1-yl)-1-phenyldecan-2-yl]acetamide.

Molecular Properties

Compound Name2-(2,6-dimethylphenoxy)-N-[(2S,3S,5S,8S)-5-[(4-fluorophenyl)methyl]-3-hydroxy-9-methyl-7-oxo-8-(2-oxo-1,3-diazinan-1-yl)-1-phenyldecan-2-yl]acetamide
PubChem CID159013026
Molecular FormulaC38H48FN3O5
Molecular Weight645.82 g/mol
Exact Mass645.36
IUPAC Name2-(2,6-dimethylphenoxy)-N-[(2S,3S,5S,8S)-5-[(4-fluorophenyl)methyl]-3-hydroxy-9-methyl-7-oxo-8-(2-oxo-1,3-diazinan-1-yl)-1-phenyldecan-2-yl]acetamide
SMILESCc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](CC(=O)[C@H](C(C)C)N1CCCNC1=O)Cc1ccc(F)cc1
InChIInChI=1S/C38H48FN3O5/c1-25(2)36(42-19-9-18-40-38(42)46)34(44)23-30(20-29-14-16-31(39)17-15-29)22-33(43)32(21-28-12-6-5-7-13-28)41-35(45)24-47-37-26(3)10-8-11-27(37)4/h5-8,10-17,25,30,32-33,36,43H,9,18-24H2,1-4H3,(H,40,46)(H,41,45)/t30-,32-,33-,36-/m0/s1
InChIKeyAJBLOKATGCJDGF-QWIMVIAWSA-N
XLogP5.56
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.82
LogP ≤ 55.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-(2,6-dimethylphenoxy)-N-[(2S,3S,5S,8S)-5-[(4-fluorophenyl)methyl]-3-hydroxy-9-methyl-7-oxo-8-(2-oxo-1,3-diazinan-1-yl)-1-phenyldecan-2-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dimethylphenoxy)-N-[(2S,3S,5S,8S)-5-[(4-fluorophenyl)methyl]-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-[(4-fluorophenyl)methyl]-3-hydroxy-9-methyl-7-oxo-8-(2-oxo-1,3-diazinan-1-yl)-1-phenyldecan-2-yl]acetamide (CID 159013026) is 2-(2,6-dimethylphenoxy)-N-[(2S,3S,5S,8S)-5-[(4-fluorophenyl)methyl]-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-[(4-fluorophenyl)methyl]-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-[(4-fluorophenyl)methyl]-3-hydroxy-9-methyl-7-oxo-8-(2-oxo-1,3-diazinan-1-yl)-1-phenyldecan-2-yl]acetamide is Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](CC(=O)[C@H](C(C)C)N1CCCNC1=O)Cc1ccc(F)cc1.
What is the InChIKey of 2-(2,6-dimethylphenoxy)-N-[(2S,3S,5S,8S)-5-[(4-fluorophenyl)methyl]-3-hydroxy-9-methyl-7-oxo-8-(2-oxo-1,3-diazinan-1-yl)-1-phenyldecan-2-yl]acetamide?
The InChIKey is AJBLOKATGCJDGF-QWIMVIAWSA-N. The full InChI is InChI=1S/C38H48FN3O5/c1-25(2)36(42-19-9-18-40-38(42)46)34(44)23-30(20-29-14-16-31(39)17-15-29)22-33(43)32(21-28-12-6-5-7-13-28)41-35(45)24-47-37-26(3)10-8-11-27(37)4/h5-8,10-17,25,30,32-33,36,43H,9,18-24H2,1-4H3,(H,40,46)(H,41,45)/t30-,32-,33-,36-/m0/s1.
What are the key properties of 2-(2,6-dimethylphenoxy)-N-[(2S,3S,5S,8S)-5-[(4-fluorophenyl)methyl]-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-[(4-fluorophenyl)methyl]-3-hydroxy-9-methyl-7-oxo-8-(2-oxo-1,3-diazinan-1-yl)-1-phenyldecan-2-yl]acetamide has a molecular weight of 645.82 g/mol, XLogP of 5.56, 16 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-[(4-fluorophenyl)methyl]-3-hydroxy-9-methyl-7-oxo-8-(2-oxo-1,3-diazinan-1-yl)-1-phenyldecan-2-yl]acetamide is sourced from PubChem (CID 159013026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).