tert-butyl N-[[(2S,3R)-5-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-3-methyl-6-oxo-10-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N-methylcarbamate

C38H46F3N3O7 — CID 118874800

About tert-butyl N-[[(2S,3R)-5-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-3-methyl-6-oxo-10-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N-methylcarbamate

tert-butyl N-[[(2S,3R)-5-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-3-methyl-6-oxo-10-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N-methylcarbamate (PubChem CID 118874800) has the molecular formula C38H46F3N3O7 and a molecular weight of 713.79 g/mol. Its IUPAC name is tert-butyl N-[[(2S,3R)-5-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-3-methyl-6-oxo-10-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[(2S,3R)-5-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-3-methyl-6-oxo-10-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N-methylcarbamate
• PubChem CID: 118874800
• Molecular Formula: C38H46F3N3O7
• Molecular Weight: 713.79 g/mol
• Exact Mass: 713.33
• IUPAC Name: tert-butyl N-[[(2S,3R)-5-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-3-methyl-6-oxo-10-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N-methylcarbamate
• SMILES: COc1ccc(COC[C@H](C)N2C[C@@H](C)[C@@H](CN(C)C(=O)OC(C)(C)C)Oc3c(NC(=O)Cc4ccc(C(F)(F)F)cc4)cccc3C2=O)cc1
• InChI: InChI=1S/C38H46F3N3O7/c1-24-20-44(25(2)22-49-23-27-13-17-29(48-7)18-14-27)35(46)30-9-8-10-31(34(30)50-32(24)21-43(6)36(47)51-37(3,4)5)42-33(45)19-26-11-15-28(16-12-26)38(39,40)41/h8-18,24-25,32H,19-23H2,1-7H3,(H,42,45)/t24-,25+,32-/m1/s1
• InChIKey: OEIOXJQGOQIANM-OVWOLCBMSA-N
• XLogP: 7.21
• TPSA: 106.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.79
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(2S,3R)-5-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-3-methyl-6-oxo-10-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[[(2S,3R)-5-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-3-methyl-6-oxo-10-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N-methylcarbamate (CID 118874800) is tert-butyl N-[[(2S,3R)-5-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-3-methyl-6-oxo-10-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[[(2S,3R)-5-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-3-methyl-6-oxo-10-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[[(2S,3R)-5-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-3-methyl-6-oxo-10-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N-methylcarbamate is COc1ccc(COC[C@H](C)N2C[C@@H](C)[C@@H](CN(C)C(=O)OC(C)(C)C)Oc3c(NC(=O)Cc4ccc(C(F)(F)F)cc4)cccc3C2=O)cc1.

What is the InChIKey of tert-butyl N-[[(2S,3R)-5-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-3-methyl-6-oxo-10-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N-methylcarbamate?

The InChIKey is OEIOXJQGOQIANM-OVWOLCBMSA-N. The full InChI is InChI=1S/C38H46F3N3O7/c1-24-20-44(25(2)22-49-23-27-13-17-29(48-7)18-14-27)35(46)30-9-8-10-31(34(30)50-32(24)21-43(6)36(47)51-37(3,4)5)42-33(45)19-26-11-15-28(16-12-26)38(39,40)41/h8-18,24-25,32H,19-23H2,1-7H3,(H,42,45)/t24-,25+,32-/m1/s1.

What are the key properties of tert-butyl N-[[(2S,3R)-5-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-3-methyl-6-oxo-10-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N-methylcarbamate?

tert-butyl N-[[(2S,3R)-5-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-3-methyl-6-oxo-10-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N-methylcarbamate has a molecular weight of 713.79 g/mol, XLogP of 7.21, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[(2S,3R)-5-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-3-methyl-6-oxo-10-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N-methylcarbamate is sourced from PubChem (CID 118874800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).