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

C28H36N6O6S — CID 44619466

IUPAC1-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-9-[(1-methylimidazol-4-yl)sulfonylamino]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-phenylurea
SMILESC[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccccc2)Oc2ccc(NS(=O)(=O)c3cn(C)cn3)cc2CC1=O
InChIInChI=1S/C28H36N6O6S/c1-19-14-34(20(2)17-35)27(36)13-21-12-23(31-41(38,39)26-16-32(3)18-29-26)10-11-24(21)40-25(19)15-33(4)28(37)30-22-8-6-5-7-9-22/h5-12,16,18-20,25,31,35H,13-15,17H2,1-4H3,(H,30,37)/t19-,20+,25+/m0/s1
InChIKeyNFOBBCSMLNCEQG-WZOHSFFVSA-N
MW584.70 g/mol
LogP2.53
Rot. Bonds8

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

1-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-9-[(1-methylimidazol-4-yl)sulfonylamino]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-phenylurea (PubChem CID 44619466) has the molecular formula C28H36N6O6S and a molecular weight of 584.70 g/mol. Its IUPAC name is 1-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-9-[(1-methylimidazol-4-yl)sulfonylamino]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-phenylurea.

Molecular Properties

Compound Name1-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-9-[(1-methylimidazol-4-yl)sulfonylamino]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-phenylurea
PubChem CID44619466
Molecular FormulaC28H36N6O6S
Molecular Weight584.70 g/mol
Exact Mass584.24
IUPAC Name1-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-9-[(1-methylimidazol-4-yl)sulfonylamino]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-phenylurea
SMILESC[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccccc2)Oc2ccc(NS(=O)(=O)c3cn(C)cn3)cc2CC1=O
InChIInChI=1S/C28H36N6O6S/c1-19-14-34(20(2)17-35)27(36)13-21-12-23(31-41(38,39)26-16-32(3)18-29-26)10-11-24(21)40-25(19)15-33(4)28(37)30-22-8-6-5-7-9-22/h5-12,16,18-20,25,31,35H,13-15,17H2,1-4H3,(H,30,37)/t19-,20+,25+/m0/s1
InChIKeyNFOBBCSMLNCEQG-WZOHSFFVSA-N
XLogP2.53
TPSA146.10 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.70
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-9-[(1-methylimidazol-4-yl)sulfonylamino]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-phenylurea with MolForge

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Related Compounds

3-cyclohexyl-1-[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-9-[(1-methylimidazol-4-yl)sulfonylamino]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methylurea
CID 44503938
3-cyclohexyl-1-[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-9-[(1-methylimidazol-4-yl)sulfonylamino]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methylurea
CID 44504773
3-cyclohexyl-1-[[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-9-[(1-methylimidazol-4-yl)sulfonylamino]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methylurea
CID 44501260
N-[(2R,3R)-2-[(dimethylamino)methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-1-methylimidazole-4-sulfonamide
CID 54614081
N-[(2R,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]-1-methylimidazole-4-sulfonamide
CID 44501350
N-[(2R,3R)-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]-1-methylimidazole-4-sulfonamide
CID 44504447
N-[(2S,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]-1-methylimidazole-4-sulfonamide
CID 44501620
1-[(2R,3R)-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]-3-phenylurea
CID 54614472
N-[(2S,3R)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-1-methylimidazole-4-sulfonamide
CID 44501199
N-[(2R,3R)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-1-methylimidazole-4-sulfonamide
CID 44504643
N-[(2R,3R)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-1-methylimidazole-4-sulfonamide
CID 44619226
1-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-9-[(4-methoxyphenyl)sulfonylamino]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-phenylurea
CID 44503527

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-9-[(1-methylimidazol-4-yl)sulfonylamino]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-phenylurea?
The IUPAC name of 1-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-9-[(1-methylimidazol-4-yl)sulfonylamino]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-phenylurea (CID 44619466) is 1-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-9-[(1-methylimidazol-4-yl)sulfonylamino]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-phenylurea.
What is the SMILES notation for 1-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-9-[(1-methylimidazol-4-yl)sulfonylamino]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-phenylurea?
The canonical SMILES for 1-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-9-[(1-methylimidazol-4-yl)sulfonylamino]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-phenylurea is C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccccc2)Oc2ccc(NS(=O)(=O)c3cn(C)cn3)cc2CC1=O.
What is the InChIKey of 1-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-9-[(1-methylimidazol-4-yl)sulfonylamino]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-phenylurea?
The InChIKey is NFOBBCSMLNCEQG-WZOHSFFVSA-N. The full InChI is InChI=1S/C28H36N6O6S/c1-19-14-34(20(2)17-35)27(36)13-21-12-23(31-41(38,39)26-16-32(3)18-29-26)10-11-24(21)40-25(19)15-33(4)28(37)30-22-8-6-5-7-9-22/h5-12,16,18-20,25,31,35H,13-15,17H2,1-4H3,(H,30,37)/t19-,20+,25+/m0/s1.
What are the key properties of 1-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-9-[(1-methylimidazol-4-yl)sulfonylamino]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-phenylurea?
1-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-9-[(1-methylimidazol-4-yl)sulfonylamino]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-phenylurea has a molecular weight of 584.70 g/mol, XLogP of 2.53, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-9-[(1-methylimidazol-4-yl)sulfonylamino]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-phenylurea is sourced from PubChem (CID 44619466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).