N-[(2R,3R)-2-[[1,3-benzodioxol-5-ylmethyl(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

C29H37N5O7S — CID 44501644

IUPACN-[(2R,3R)-2-[[1,3-benzodioxol-5-ylmethyl(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
SMILESC[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NS(=O)(=O)c3cn(C)cn3)ccc2O[C@H]1CN(C)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C29H37N5O7S/c1-19-12-34(20(2)16-35)29(36)11-22-10-23(31-42(37,38)28-15-33(4)17-30-28)6-8-24(22)41-27(19)14-32(3)13-21-5-7-25-26(9-21)40-18-39-25/h5-10,15,17,19-20,27,31,35H,11-14,16,18H2,1-4H3/t19-,20-,27+/m1/s1
InChIKeyOOFUGSRBDTYVDV-DVHCVUMVSA-N
MW599.71 g/mol
LogP2.23
Rot. Bonds9

About N-[(2R,3R)-2-[[1,3-benzodioxol-5-ylmethyl(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

N-[(2R,3R)-2-[[1,3-benzodioxol-5-ylmethyl(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 (PubChem CID 44501644) has the molecular formula C29H37N5O7S and a molecular weight of 599.71 g/mol. Its IUPAC name is N-[(2R,3R)-2-[[1,3-benzodioxol-5-ylmethyl(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.

Molecular Properties

Compound NameN-[(2R,3R)-2-[[1,3-benzodioxol-5-ylmethyl(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
PubChem CID44501644
Molecular FormulaC29H37N5O7S
Molecular Weight599.71 g/mol
Exact Mass599.24
IUPAC NameN-[(2R,3R)-2-[[1,3-benzodioxol-5-ylmethyl(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
SMILESC[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NS(=O)(=O)c3cn(C)cn3)ccc2O[C@H]1CN(C)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C29H37N5O7S/c1-19-12-34(20(2)16-35)29(36)11-22-10-23(31-42(37,38)28-15-33(4)17-30-28)6-8-24(22)41-27(19)14-32(3)13-21-5-7-25-26(9-21)40-18-39-25/h5-10,15,17,19-20,27,31,35H,11-14,16,18H2,1-4H3/t19-,20-,27+/m1/s1
InChIKeyOOFUGSRBDTYVDV-DVHCVUMVSA-N
XLogP2.23
TPSA135.46 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.71
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-[(2R,3R)-2-[[1,3-benzodioxol-5-ylmethyl(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 with MolForge

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Related Compounds

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
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-[(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
N-[(2S,3R)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-fluorobenzenesulfonamide
CID 44501394
N-[(2S,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 44501046
N-[(2R,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]thiophene-2-sulfonamide
CID 44502392
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-[(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
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
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

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R)-2-[[1,3-benzodioxol-5-ylmethyl(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?
The IUPAC name of N-[(2R,3R)-2-[[1,3-benzodioxol-5-ylmethyl(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 44501644) is N-[(2R,3R)-2-[[1,3-benzodioxol-5-ylmethyl(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.
What is the SMILES notation for N-[(2R,3R)-2-[[1,3-benzodioxol-5-ylmethyl(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?
The canonical SMILES for N-[(2R,3R)-2-[[1,3-benzodioxol-5-ylmethyl(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 is C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NS(=O)(=O)c3cn(C)cn3)ccc2O[C@H]1CN(C)Cc1ccc2c(c1)OCO2.
What is the InChIKey of N-[(2R,3R)-2-[[1,3-benzodioxol-5-ylmethyl(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?
The InChIKey is OOFUGSRBDTYVDV-DVHCVUMVSA-N. The full InChI is InChI=1S/C29H37N5O7S/c1-19-12-34(20(2)16-35)29(36)11-22-10-23(31-42(37,38)28-15-33(4)17-30-28)6-8-24(22)41-27(19)14-32(3)13-21-5-7-25-26(9-21)40-18-39-25/h5-10,15,17,19-20,27,31,35H,11-14,16,18H2,1-4H3/t19-,20-,27+/m1/s1.
What are the key properties of N-[(2R,3R)-2-[[1,3-benzodioxol-5-ylmethyl(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?
N-[(2R,3R)-2-[[1,3-benzodioxol-5-ylmethyl(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 has a molecular weight of 599.71 g/mol, XLogP of 2.23, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3R)-2-[[1,3-benzodioxol-5-ylmethyl(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 is sourced from PubChem (CID 44501644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).