2-(4-fluorophenyl)-2-hydroxy-N-[(2S,3R)-5-(1-hydroxypropan-2-yl)-3-methyl-2-[[methyl-[(4-phenylsulfanylphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]acetamide

C37H40FN3O5S — CID 118874802

About 2-(4-fluorophenyl)-2-hydroxy-N-[(2S,3R)-5-(1-hydroxypropan-2-yl)-3-methyl-2-[[methyl-[(4-phenylsulfanylphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]acetamide

2-(4-fluorophenyl)-2-hydroxy-N-[(2S,3R)-5-(1-hydroxypropan-2-yl)-3-methyl-2-[[methyl-[(4-phenylsulfanylphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]acetamide (PubChem CID 118874802) has the molecular formula C37H40FN3O5S and a molecular weight of 657.81 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-2-hydroxy-N-[(2S,3R)-5-(1-hydroxypropan-2-yl)-3-methyl-2-[[methyl-[(4-phenylsulfanylphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]acetamide.

Molecular Properties

• Compound Name: 2-(4-fluorophenyl)-2-hydroxy-N-[(2S,3R)-5-(1-hydroxypropan-2-yl)-3-methyl-2-[[methyl-[(4-phenylsulfanylphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]acetamide
• PubChem CID: 118874802
• Molecular Formula: C37H40FN3O5S
• Molecular Weight: 657.81 g/mol
• Exact Mass: 657.27
• IUPAC Name: 2-(4-fluorophenyl)-2-hydroxy-N-[(2S,3R)-5-(1-hydroxypropan-2-yl)-3-methyl-2-[[methyl-[(4-phenylsulfanylphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]acetamide
• SMILES: CC(CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc(Sc3ccccc3)cc2)Oc2c(NC(=O)C(O)c3ccc(F)cc3)cccc2C1=O
• InChI: InChI=1S/C37H40FN3O5S/c1-24-20-41(25(2)23-42)37(45)31-10-7-11-32(39-36(44)34(43)27-14-16-28(38)17-15-27)35(31)46-33(24)22-40(3)21-26-12-18-30(19-13-26)47-29-8-5-4-6-9-29/h4-19,24-25,33-34,42-43H,20-23H2,1-3H3,(H,39,44)/t24-,25?,33-,34?/m1/s1
• InChIKey: MIHQYHAFHCFWNA-ISUOWEMISA-N
• XLogP: 6.00
• TPSA: 102.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.81
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-(4-fluorophenyl)-2-hydroxy-N-[(2S,3R)-5-(1-hydroxypropan-2-yl)-3-methyl-2-[[methyl-[(4-phenylsulfanylphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]acetamide (CID 118874802) is 2-(4-fluorophenyl)-2-hydroxy-N-[(2S,3R)-5-(1-hydroxypropan-2-yl)-3-methyl-2-[[methyl-[(4-phenylsulfanylphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]acetamide.

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

The canonical SMILES for 2-(4-fluorophenyl)-2-hydroxy-N-[(2S,3R)-5-(1-hydroxypropan-2-yl)-3-methyl-2-[[methyl-[(4-phenylsulfanylphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]acetamide is CC(CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc(Sc3ccccc3)cc2)Oc2c(NC(=O)C(O)c3ccc(F)cc3)cccc2C1=O.

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

The InChIKey is MIHQYHAFHCFWNA-ISUOWEMISA-N. The full InChI is InChI=1S/C37H40FN3O5S/c1-24-20-41(25(2)23-42)37(45)31-10-7-11-32(39-36(44)34(43)27-14-16-28(38)17-15-27)35(31)46-33(24)22-40(3)21-26-12-18-30(19-13-26)47-29-8-5-4-6-9-29/h4-19,24-25,33-34,42-43H,20-23H2,1-3H3,(H,39,44)/t24-,25?,33-,34?/m1/s1.

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

2-(4-fluorophenyl)-2-hydroxy-N-[(2S,3R)-5-(1-hydroxypropan-2-yl)-3-methyl-2-[[methyl-[(4-phenylsulfanylphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]acetamide has a molecular weight of 657.81 g/mol, XLogP of 6.00, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-fluorophenyl)-2-hydroxy-N-[(2S,3R)-5-(1-hydroxypropan-2-yl)-3-methyl-2-[[methyl-[(4-phenylsulfanylphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]acetamide is sourced from PubChem (CID 118874802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).