1-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-propan-2-ylurea

C24H36N6O6S — CID 44500672

About 1-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-propan-2-ylurea

1-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-propan-2-ylurea (PubChem CID 44500672) has the molecular formula C24H36N6O6S and a molecular weight of 536.66 g/mol. Its IUPAC name is 1-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-propan-2-ylurea.

Molecular Properties

• Compound Name: 1-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-propan-2-ylurea
• PubChem CID: 44500672
• Molecular Formula: C24H36N6O6S
• Molecular Weight: 536.66 g/mol
• Exact Mass: 536.24
• IUPAC Name: 1-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-propan-2-ylurea
• SMILES: CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)S(=O)(=O)c1cn(C)cn1)O2
• InChI: InChI=1S/C24H36N6O6S/c1-15(2)26-24(33)27-18-7-8-20-19(9-18)23(32)30(17(4)13-31)10-16(3)21(36-20)11-29(6)37(34,35)22-12-28(5)14-25-22/h7-9,12,14-17,21,31H,10-11,13H2,1-6H3,(H2,26,27,33)/t16-,17-,21-/m0/s1
• InChIKey: NPXHFKCXFDTXAW-FIKGOQFSSA-N
• XLogP: 1.49
• TPSA: 146.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.66
LogP ≤ 5	1.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-propan-2-ylurea?

The IUPAC name of 1-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-propan-2-ylurea (CID 44500672) is 1-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-propan-2-ylurea.

What is the SMILES notation for 1-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-propan-2-ylurea?

The canonical SMILES for 1-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-propan-2-ylurea is CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)S(=O)(=O)c1cn(C)cn1)O2.

What is the InChIKey of 1-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-propan-2-ylurea?

The InChIKey is NPXHFKCXFDTXAW-FIKGOQFSSA-N. The full InChI is InChI=1S/C24H36N6O6S/c1-15(2)26-24(33)27-18-7-8-20-19(9-18)23(32)30(17(4)13-31)10-16(3)21(36-20)11-29(6)37(34,35)22-12-28(5)14-25-22/h7-9,12,14-17,21,31H,10-11,13H2,1-6H3,(H2,26,27,33)/t16-,17-,21-/m0/s1.

What are the key properties of 1-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-propan-2-ylurea?

1-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-propan-2-ylurea has a molecular weight of 536.66 g/mol, XLogP of 1.49, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-propan-2-ylurea is sourced from PubChem (CID 44500672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).