N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]pyridine-4-carboxamide

C27H34N6O6S — CID 44504843

About N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]pyridine-4-carboxamide

N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]pyridine-4-carboxamide (PubChem CID 44504843) has the molecular formula C27H34N6O6S and a molecular weight of 570.67 g/mol. Its IUPAC name is N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]pyridine-4-carboxamide
• PubChem CID: 44504843
• Molecular Formula: C27H34N6O6S
• Molecular Weight: 570.67 g/mol
• Exact Mass: 570.23
• IUPAC Name: N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]pyridine-4-carboxamide
• SMILES: C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)c3ccncc3)ccc2O[C@H]1CN(C)S(=O)(=O)c1cn(C)cn1
• InChI: InChI=1S/C27H34N6O6S/c1-18-13-33(19(2)16-34)26(35)12-21-11-22(30-27(36)20-7-9-28-10-8-20)5-6-23(21)39-24(18)14-32(4)40(37,38)25-15-31(3)17-29-25/h5-11,15,17-19,24,34H,12-14,16H2,1-4H3,(H,30,36)/t18-,19-,24-/m0/s1
• InChIKey: LDOUYCPLGCDDMB-JXQFQVJHSA-N
• XLogP: 1.54
• TPSA: 146.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.67
LogP ≤ 5	1.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]pyridine-4-carboxamide?

The IUPAC name of N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]pyridine-4-carboxamide (CID 44504843) is N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]pyridine-4-carboxamide.

What is the SMILES notation for N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]pyridine-4-carboxamide?

The canonical SMILES for N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]pyridine-4-carboxamide is C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)c3ccncc3)ccc2O[C@H]1CN(C)S(=O)(=O)c1cn(C)cn1.

What is the InChIKey of N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]pyridine-4-carboxamide?

The InChIKey is LDOUYCPLGCDDMB-JXQFQVJHSA-N. The full InChI is InChI=1S/C27H34N6O6S/c1-18-13-33(19(2)16-34)26(35)12-21-11-22(30-27(36)20-7-9-28-10-8-20)5-6-23(21)39-24(18)14-32(4)40(37,38)25-15-31(3)17-29-25/h5-11,15,17-19,24,34H,12-14,16H2,1-4H3,(H,30,36)/t18-,19-,24-/m0/s1.

What are the key properties of N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]pyridine-4-carboxamide?

N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]pyridine-4-carboxamide has a molecular weight of 570.67 g/mol, XLogP of 1.54, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]pyridine-4-carboxamide is sourced from PubChem (CID 44504843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).