1-[[(2R,3R)-8-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea

C30H35F3N6O6 — CID 44500627

About 1-[[(2R,3R)-8-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea

1-[[(2R,3R)-8-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 44500627) has the molecular formula C30H35F3N6O6 and a molecular weight of 632.64 g/mol. Its IUPAC name is 1-[[(2R,3R)-8-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[[(2R,3R)-8-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea
• PubChem CID: 44500627
• Molecular Formula: C30H35F3N6O6
• Molecular Weight: 632.64 g/mol
• Exact Mass: 632.26
• IUPAC Name: 1-[[(2R,3R)-8-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea
• SMILES: Cc1noc(C)c1NC(=O)Nc1ccc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)Nc1ccc(C(F)(F)F)cc1)O2
• InChI: InChI=1S/C30H35F3N6O6/c1-16-13-39(17(2)15-40)27(41)23-12-22(34-28(42)36-26-18(3)37-45-19(26)4)10-11-24(23)44-25(16)14-38(5)29(43)35-21-8-6-20(7-9-21)30(31,32)33/h6-12,16-17,25,40H,13-15H2,1-5H3,(H,35,43)(H2,34,36,42)/t16-,17+,25+/m1/s1
• InChIKey: LXSDQSBECRGXGK-YPBQGGFRSA-N
• XLogP: 5.34
• TPSA: 149.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.64
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,3R)-8-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[[(2R,3R)-8-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea (CID 44500627) is 1-[[(2R,3R)-8-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[[(2R,3R)-8-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[[(2R,3R)-8-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea is Cc1noc(C)c1NC(=O)Nc1ccc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)Nc1ccc(C(F)(F)F)cc1)O2.

What is the InChIKey of 1-[[(2R,3R)-8-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea?

The InChIKey is LXSDQSBECRGXGK-YPBQGGFRSA-N. The full InChI is InChI=1S/C30H35F3N6O6/c1-16-13-39(17(2)15-40)27(41)23-12-22(34-28(42)36-26-18(3)37-45-19(26)4)10-11-24(23)44-25(16)14-38(5)29(43)35-21-8-6-20(7-9-21)30(31,32)33/h6-12,16-17,25,40H,13-15H2,1-5H3,(H,35,43)(H2,34,36,42)/t16-,17+,25+/m1/s1.

What are the key properties of 1-[[(2R,3R)-8-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea?

1-[[(2R,3R)-8-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 632.64 g/mol, XLogP of 5.34, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(2R,3R)-8-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 44500627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).