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

C29H33ClN4O6S — CID 44616432

IUPACN-[(2R,3R)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]pyridine-4-carboxamide
SMILESC[C@@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)c3ccncc3)ccc2O[C@H]1CN(C)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C29H33ClN4O6S/c1-19-16-34(20(2)18-35)28(36)15-22-14-24(32-29(37)21-10-12-31-13-11-21)6-9-26(22)40-27(19)17-33(3)41(38,39)25-7-4-23(30)5-8-25/h4-14,19-20,27,35H,15-18H2,1-3H3,(H,32,37)/t19-,20+,27+/m1/s1
InChIKeyDHJSQFVITGVFNQ-JVAFGIKQSA-N
MW601.13 g/mol
LogP3.46
Rot. Bonds8

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

N-[(2R,3R)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]pyridine-4-carboxamide (PubChem CID 44616432) has the molecular formula C29H33ClN4O6S and a molecular weight of 601.13 g/mol. Its IUPAC name is N-[(2R,3R)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(2R,3R)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]pyridine-4-carboxamide
PubChem CID44616432
Molecular FormulaC29H33ClN4O6S
Molecular Weight601.13 g/mol
Exact Mass600.18
IUPAC NameN-[(2R,3R)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]pyridine-4-carboxamide
SMILESC[C@@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)c3ccncc3)ccc2O[C@H]1CN(C)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C29H33ClN4O6S/c1-19-16-34(20(2)18-35)28(36)15-22-14-24(32-29(37)21-10-12-31-13-11-21)6-9-26(22)40-27(19)17-33(3)41(38,39)25-7-4-23(30)5-8-25/h4-14,19-20,27,35H,15-18H2,1-3H3,(H,32,37)/t19-,20+,27+/m1/s1
InChIKeyDHJSQFVITGVFNQ-JVAFGIKQSA-N
XLogP3.46
TPSA129.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.13
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(2R,3R)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]pyridine-4-carboxamide with MolForge

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Related Compounds

N-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]pyridine-4-carboxamide
CID 44616940
N-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]pyridine-4-carboxamide
CID 44501960
N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]pyridine-4-carboxamide
CID 44501364
N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]pyridine-4-carboxamide
CID 44616674
N-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]pyridine-4-carboxamide
CID 44504884
N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(thiophen-2-ylsulfonyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]pyridine-4-carboxamide
CID 44618849
N-[(2R,3S)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]cyclopropanecarboxamide
CID 44501483
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
N-[(2R,3S)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]cyclohexanecarboxamide
CID 44500243
N-[(2R,3S)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-(dimethylamino)butanamide
CID 54614072
N-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]pyridine-4-carboxamide
CID 54614123
N-[(2S,3S)-2-[[benzenesulfonyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-chlorobenzenesulfonamide
CID 44620621

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]pyridine-4-carboxamide?
The IUPAC name of N-[(2R,3R)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]pyridine-4-carboxamide (CID 44616432) is N-[(2R,3R)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]pyridine-4-carboxamide.
What is the SMILES notation for N-[(2R,3R)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]pyridine-4-carboxamide?
The canonical SMILES for N-[(2R,3R)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-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)c1ccc(Cl)cc1.
What is the InChIKey of N-[(2R,3R)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]pyridine-4-carboxamide?
The InChIKey is DHJSQFVITGVFNQ-JVAFGIKQSA-N. The full InChI is InChI=1S/C29H33ClN4O6S/c1-19-16-34(20(2)18-35)28(36)15-22-14-24(32-29(37)21-10-12-31-13-11-21)6-9-26(22)40-27(19)17-33(3)41(38,39)25-7-4-23(30)5-8-25/h4-14,19-20,27,35H,15-18H2,1-3H3,(H,32,37)/t19-,20+,27+/m1/s1.
What are the key properties of N-[(2R,3R)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]pyridine-4-carboxamide?
N-[(2R,3R)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]pyridine-4-carboxamide has a molecular weight of 601.13 g/mol, XLogP of 3.46, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3R)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]pyridine-4-carboxamide is sourced from PubChem (CID 44616432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).