N-[(2R,3S)-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]-3-morpholin-4-ylpropanamide

C31H44N4O7S — CID 44503772

IUPACN-[(2R,3S)-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]-3-morpholin-4-ylpropanamide
SMILESCc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3ccc(NC(=O)CCN4CCOCC4)cc3CC(=O)N([C@@H](C)CO)C[C@@H]2C)cc1
InChIInChI=1S/C31H44N4O7S/c1-22-5-8-27(9-6-22)43(39,40)33(4)20-29-23(2)19-35(24(3)21-36)31(38)18-25-17-26(7-10-28(25)42-29)32-30(37)11-12-34-13-15-41-16-14-34/h5-10,17,23-24,29,36H,11-16,18-21H2,1-4H3,(H,32,37)/t23-,24-,29-/m0/s1
InChIKeyCFWHMJCEZZVTFH-MOMDTQCHSA-N
MW616.78 g/mol
LogP2.13
Rot. Bonds10

About N-[(2R,3S)-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]-3-morpholin-4-ylpropanamide

N-[(2R,3S)-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]-3-morpholin-4-ylpropanamide (PubChem CID 44503772) has the molecular formula C31H44N4O7S and a molecular weight of 616.78 g/mol. Its IUPAC name is N-[(2R,3S)-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]-3-morpholin-4-ylpropanamide.

Molecular Properties

Compound NameN-[(2R,3S)-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]-3-morpholin-4-ylpropanamide
PubChem CID44503772
Molecular FormulaC31H44N4O7S
Molecular Weight616.78 g/mol
Exact Mass616.29
IUPAC NameN-[(2R,3S)-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]-3-morpholin-4-ylpropanamide
SMILESCc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3ccc(NC(=O)CCN4CCOCC4)cc3CC(=O)N([C@@H](C)CO)C[C@@H]2C)cc1
InChIInChI=1S/C31H44N4O7S/c1-22-5-8-27(9-6-22)43(39,40)33(4)20-29-23(2)19-35(24(3)21-36)31(38)18-25-17-26(7-10-28(25)42-29)32-30(37)11-12-34-13-15-41-16-14-34/h5-10,17,23-24,29,36H,11-16,18-21H2,1-4H3,(H,32,37)/t23-,24-,29-/m0/s1
InChIKeyCFWHMJCEZZVTFH-MOMDTQCHSA-N
XLogP2.13
TPSA128.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.78
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[(2R,3S)-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]-3-morpholin-4-ylpropanamide with MolForge

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Related Compounds

N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-morpholin-4-ylpropanamide
CID 44503174
N-[(2R,3R)-2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-morpholin-4-ylpropanamide
CID 54614083
N-[(2R,3R)-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]-3-morpholin-4-ylpropanamide
CID 54614453
N-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-morpholin-4-ylpropanamide
CID 44501215
1-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-propan-2-ylurea
CID 44618208
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
1-(4-fluorophenyl)-3-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea
CID 44500967
N-[(2S,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]cyclohexanecarboxamide
CID 44501185
N'-(2-aminophenyl)-N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]heptanediamide
CID 54614555
1-cyclohexyl-3-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea
CID 44501633
N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-(tetrazol-1-yl)acetamide
CID 44501303
N-[(2S,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]-2-(tetrazol-1-yl)acetamide
CID 44503740

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-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]-3-morpholin-4-ylpropanamide?
The IUPAC name of N-[(2R,3S)-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]-3-morpholin-4-ylpropanamide (CID 44503772) is N-[(2R,3S)-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]-3-morpholin-4-ylpropanamide.
What is the SMILES notation for N-[(2R,3S)-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]-3-morpholin-4-ylpropanamide?
The canonical SMILES for N-[(2R,3S)-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]-3-morpholin-4-ylpropanamide is Cc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3ccc(NC(=O)CCN4CCOCC4)cc3CC(=O)N([C@@H](C)CO)C[C@@H]2C)cc1.
What is the InChIKey of N-[(2R,3S)-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]-3-morpholin-4-ylpropanamide?
The InChIKey is CFWHMJCEZZVTFH-MOMDTQCHSA-N. The full InChI is InChI=1S/C31H44N4O7S/c1-22-5-8-27(9-6-22)43(39,40)33(4)20-29-23(2)19-35(24(3)21-36)31(38)18-25-17-26(7-10-28(25)42-29)32-30(37)11-12-34-13-15-41-16-14-34/h5-10,17,23-24,29,36H,11-16,18-21H2,1-4H3,(H,32,37)/t23-,24-,29-/m0/s1.
What are the key properties of N-[(2R,3S)-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]-3-morpholin-4-ylpropanamide?
N-[(2R,3S)-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]-3-morpholin-4-ylpropanamide has a molecular weight of 616.78 g/mol, XLogP of 2.13, 10 rotatable bonds, 2 hydrogen bond donors, and 8 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-(4-methylphenyl)sulfonylamino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-morpholin-4-ylpropanamide is sourced from PubChem (CID 44503772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).