N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(3-methylphenyl)sulfanylphenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-[4-(trifluoromethyl)phenyl]acetamide

C39H42F3N3O4S — CID 118885331

About N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(3-methylphenyl)sulfanylphenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-[4-(trifluoromethyl)phenyl]acetamide

N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(3-methylphenyl)sulfanylphenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-[4-(trifluoromethyl)phenyl]acetamide (PubChem CID 118885331) has the molecular formula C39H42F3N3O4S and a molecular weight of 705.84 g/mol. Its IUPAC name is N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(3-methylphenyl)sulfanylphenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-[4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(3-methylphenyl)sulfanylphenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-[4-(trifluoromethyl)phenyl]acetamide
• PubChem CID: 118885331
• Molecular Formula: C39H42F3N3O4S
• Molecular Weight: 705.84 g/mol
• Exact Mass: 705.28
• IUPAC Name: N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(3-methylphenyl)sulfanylphenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-[4-(trifluoromethyl)phenyl]acetamide
• SMILES: Cc1cccc(Sc2ccc(CN(C)C[C@H]3Oc4c(NC(=O)Cc5ccc(C(F)(F)F)cc5)cccc4C(=O)N([C@@H](C)CO)C[C@H]3C)cc2)c1
• InChI: InChI=1S/C39H42F3N3O4S/c1-25-7-5-8-32(19-25)50-31-17-13-29(14-18-31)22-44(4)23-35-26(2)21-45(27(3)24-46)38(48)33-9-6-10-34(37(33)49-35)43-36(47)20-28-11-15-30(16-12-28)39(40,41)42/h5-19,26-27,35,46H,20-24H2,1-4H3,(H,43,47)/t26-,27+,35-/m1/s1
• InChIKey: UVCBIZWXYHGTLB-FHLNUDKKSA-N
• XLogP: 7.70
• TPSA: 82.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.84
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(3-methylphenyl)sulfanylphenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-[4-(trifluoromethyl)phenyl]acetamide?

The IUPAC name of N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(3-methylphenyl)sulfanylphenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-[4-(trifluoromethyl)phenyl]acetamide (CID 118885331) is N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(3-methylphenyl)sulfanylphenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-[4-(trifluoromethyl)phenyl]acetamide.

What is the SMILES notation for N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(3-methylphenyl)sulfanylphenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-[4-(trifluoromethyl)phenyl]acetamide?

The canonical SMILES for N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(3-methylphenyl)sulfanylphenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-[4-(trifluoromethyl)phenyl]acetamide is Cc1cccc(Sc2ccc(CN(C)C[C@H]3Oc4c(NC(=O)Cc5ccc(C(F)(F)F)cc5)cccc4C(=O)N([C@@H](C)CO)C[C@H]3C)cc2)c1.

What is the InChIKey of N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(3-methylphenyl)sulfanylphenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-[4-(trifluoromethyl)phenyl]acetamide?

The InChIKey is UVCBIZWXYHGTLB-FHLNUDKKSA-N. The full InChI is InChI=1S/C39H42F3N3O4S/c1-25-7-5-8-32(19-25)50-31-17-13-29(14-18-31)22-44(4)23-35-26(2)21-45(27(3)24-46)38(48)33-9-6-10-34(37(33)49-35)43-36(47)20-28-11-15-30(16-12-28)39(40,41)42/h5-19,26-27,35,46H,20-24H2,1-4H3,(H,43,47)/t26-,27+,35-/m1/s1.

What are the key properties of N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(3-methylphenyl)sulfanylphenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-[4-(trifluoromethyl)phenyl]acetamide?

N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(3-methylphenyl)sulfanylphenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-[4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 705.84 g/mol, XLogP of 7.70, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(3-methylphenyl)sulfanylphenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-[4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 118885331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).