trans-(2S,5S)-11-[2-[(3-fluoro-4-methylphenyl)methyl]benzoyl]-2-[(4-methoxyphenyl)methyl]-4,5-dimethyl-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione

C36H43FN4O5 — CID 135096495

About trans-(2S,5S)-11-[2-[(3-fluoro-4-methylphenyl)methyl]benzoyl]-2-[(4-methoxyphenyl)methyl]-4,5-dimethyl-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione

trans-(2S,5S)-11-[2-[(3-fluoro-4-methylphenyl)methyl]benzoyl]-2-[(4-methoxyphenyl)methyl]-4,5-dimethyl-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione (PubChem CID 135096495) has the molecular formula C36H43FN4O5 and a molecular weight of 630.76 g/mol. Its IUPAC name is trans-(2S,5S)-11-[2-[(3-fluoro-4-methylphenyl)methyl]benzoyl]-2-[(4-methoxyphenyl)methyl]-4,5-dimethyl-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione.

Molecular Properties

• Compound Name: trans-(2S,5S)-11-[2-[(3-fluoro-4-methylphenyl)methyl]benzoyl]-2-[(4-methoxyphenyl)methyl]-4,5-dimethyl-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione
• PubChem CID: 135096495
• Molecular Formula: C36H43FN4O5
• Molecular Weight: 630.76 g/mol
• Exact Mass: 630.32
• IUPAC Name: trans-(2S,5S)-11-[2-[(3-fluoro-4-methylphenyl)methyl]benzoyl]-2-[(4-methoxyphenyl)methyl]-4,5-dimethyl-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione
• SMILES: COc1ccc(C[C@@H]2NC(=O)CCCN(C(=O)c3ccccc3Cc3ccc(C)c(F)c3)CCCNC(=O)[C@H](C)N(C)C2=O)cc1
• InChI: InChI=1S/C36H43FN4O5/c1-24-12-13-27(22-31(24)37)21-28-9-5-6-10-30(28)35(44)41-19-7-11-33(42)39-32(23-26-14-16-29(46-4)17-15-26)36(45)40(3)25(2)34(43)38-18-8-20-41/h5-6,9-10,12-17,22,25,32H,7-8,11,18-21,23H2,1-4H3,(H,38,43)(H,39,42)/t25-,32-/m0/s1
• InChIKey: BGNTUPCDASMGTD-UKJJDJLKSA-N
• XLogP: 4.05
• TPSA: 108.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	630.76
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of trans-(2S,5S)-11-[2-[(3-fluoro-4-methylphenyl)methyl]benzoyl]-2-[(4-methoxyphenyl)methyl]-4,5-dimethyl-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione?

The IUPAC name of trans-(2S,5S)-11-[2-[(3-fluoro-4-methylphenyl)methyl]benzoyl]-2-[(4-methoxyphenyl)methyl]-4,5-dimethyl-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione (CID 135096495) is trans-(2S,5S)-11-[2-[(3-fluoro-4-methylphenyl)methyl]benzoyl]-2-[(4-methoxyphenyl)methyl]-4,5-dimethyl-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione.

What is the SMILES notation for trans-(2S,5S)-11-[2-[(3-fluoro-4-methylphenyl)methyl]benzoyl]-2-[(4-methoxyphenyl)methyl]-4,5-dimethyl-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione?

The canonical SMILES for trans-(2S,5S)-11-[2-[(3-fluoro-4-methylphenyl)methyl]benzoyl]-2-[(4-methoxyphenyl)methyl]-4,5-dimethyl-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione is COc1ccc(C[C@@H]2NC(=O)CCCN(C(=O)c3ccccc3Cc3ccc(C)c(F)c3)CCCNC(=O)[C@H](C)N(C)C2=O)cc1.

What is the InChIKey of trans-(2S,5S)-11-[2-[(3-fluoro-4-methylphenyl)methyl]benzoyl]-2-[(4-methoxyphenyl)methyl]-4,5-dimethyl-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione?

The InChIKey is BGNTUPCDASMGTD-UKJJDJLKSA-N. The full InChI is InChI=1S/C36H43FN4O5/c1-24-12-13-27(22-31(24)37)21-28-9-5-6-10-30(28)35(44)41-19-7-11-33(42)39-32(23-26-14-16-29(46-4)17-15-26)36(45)40(3)25(2)34(43)38-18-8-20-41/h5-6,9-10,12-17,22,25,32H,7-8,11,18-21,23H2,1-4H3,(H,38,43)(H,39,42)/t25-,32-/m0/s1.

What are the key properties of trans-(2S,5S)-11-[2-[(3-fluoro-4-methylphenyl)methyl]benzoyl]-2-[(4-methoxyphenyl)methyl]-4,5-dimethyl-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione?

trans-(2S,5S)-11-[2-[(3-fluoro-4-methylphenyl)methyl]benzoyl]-2-[(4-methoxyphenyl)methyl]-4,5-dimethyl-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione has a molecular weight of 630.76 g/mol, XLogP of 4.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(2S,5S)-11-[2-[(3-fluoro-4-methylphenyl)methyl]benzoyl]-2-[(4-methoxyphenyl)methyl]-4,5-dimethyl-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione is sourced from PubChem (CID 135096495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).