N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]cyclopropanecarboxamide

C24H33N5O6S — CID 44500103

About N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]cyclopropanecarboxamide

N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]cyclopropanecarboxamide (PubChem CID 44500103) has the molecular formula C24H33N5O6S and a molecular weight of 519.62 g/mol. Its IUPAC name is N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]cyclopropanecarboxamide
• PubChem CID: 44500103
• Molecular Formula: C24H33N5O6S
• Molecular Weight: 519.62 g/mol
• Exact Mass: 519.22
• IUPAC Name: N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]cyclopropanecarboxamide
• SMILES: C[C@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)c2cn(C)cn2)Oc2c(NC(=O)C3CC3)cccc2C1=O
• InChI: InChI=1S/C24H33N5O6S/c1-15-10-29(16(2)13-30)24(32)18-6-5-7-19(26-23(31)17-8-9-17)22(18)35-20(15)11-28(4)36(33,34)21-12-27(3)14-25-21/h5-7,12,14-17,20,30H,8-11,13H2,1-4H3,(H,26,31)/t15-,16+,20-/m0/s1
• InChIKey: MNZHJODYKQMZMR-YRNRMSPPSA-N
• XLogP: 1.31
• TPSA: 134.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.62
LogP ≤ 5	1.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]cyclopropanecarboxamide?

The IUPAC name of N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]cyclopropanecarboxamide (CID 44500103) is N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]cyclopropanecarboxamide.

What is the SMILES notation for N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]cyclopropanecarboxamide?

The canonical SMILES for N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]cyclopropanecarboxamide is C[C@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)c2cn(C)cn2)Oc2c(NC(=O)C3CC3)cccc2C1=O.

What is the InChIKey of N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]cyclopropanecarboxamide?

The InChIKey is MNZHJODYKQMZMR-YRNRMSPPSA-N. The full InChI is InChI=1S/C24H33N5O6S/c1-15-10-29(16(2)13-30)24(32)18-6-5-7-19(26-23(31)17-8-9-17)22(18)35-20(15)11-28(4)36(33,34)21-12-27(3)14-25-21/h5-7,12,14-17,20,30H,8-11,13H2,1-4H3,(H,26,31)/t15-,16+,20-/m0/s1.

What are the key properties of N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]cyclopropanecarboxamide?

N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]cyclopropanecarboxamide has a molecular weight of 519.62 g/mol, XLogP of 1.31, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]cyclopropanecarboxamide is sourced from PubChem (CID 44500103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).