benzyl (3R,6R)-5-benzyl-6-hydroxy-7-[(1-hydroxy-2-methylpropan-2-yl)sulfamoyl-(2-methylpropyl)amino]-2,3-dimethyl-4-oxoheptanoate

C31H46N2O7S — CID 91353966

IUPACbenzyl (3R,6R)-5-benzyl-6-hydroxy-7-[(1-hydroxy-2-methylpropan-2-yl)sulfamoyl-(2-methylpropyl)amino]-2,3-dimethyl-4-oxoheptanoate
SMILESCC(C)CN(C[C@H](O)C(Cc1ccccc1)C(=O)[C@H](C)C(C)C(=O)OCc1ccccc1)S(=O)(=O)NC(C)(C)CO
InChIInChI=1S/C31H46N2O7S/c1-22(2)18-33(41(38,39)32-31(5,6)21-34)19-28(35)27(17-25-13-9-7-10-14-25)29(36)23(3)24(4)30(37)40-20-26-15-11-8-12-16-26/h7-16,22-24,27-28,32,34-35H,17-21H2,1-6H3/t23-,24?,27?,28+/m1/s1
InChIKeyJXWJDWLOQREZLI-MMPZPBDWSA-N
MW590.78 g/mol
LogP3.35
Rot. Bonds17

About benzyl (3R,6R)-5-benzyl-6-hydroxy-7-[(1-hydroxy-2-methylpropan-2-yl)sulfamoyl-(2-methylpropyl)amino]-2,3-dimethyl-4-oxoheptanoate

benzyl (3R,6R)-5-benzyl-6-hydroxy-7-[(1-hydroxy-2-methylpropan-2-yl)sulfamoyl-(2-methylpropyl)amino]-2,3-dimethyl-4-oxoheptanoate (PubChem CID 91353966) has the molecular formula C31H46N2O7S and a molecular weight of 590.78 g/mol. Its IUPAC name is benzyl (3R,6R)-5-benzyl-6-hydroxy-7-[(1-hydroxy-2-methylpropan-2-yl)sulfamoyl-(2-methylpropyl)amino]-2,3-dimethyl-4-oxoheptanoate.

Molecular Properties

Compound Namebenzyl (3R,6R)-5-benzyl-6-hydroxy-7-[(1-hydroxy-2-methylpropan-2-yl)sulfamoyl-(2-methylpropyl)amino]-2,3-dimethyl-4-oxoheptanoate
PubChem CID91353966
Molecular FormulaC31H46N2O7S
Molecular Weight590.78 g/mol
Exact Mass590.30
IUPAC Namebenzyl (3R,6R)-5-benzyl-6-hydroxy-7-[(1-hydroxy-2-methylpropan-2-yl)sulfamoyl-(2-methylpropyl)amino]-2,3-dimethyl-4-oxoheptanoate
SMILESCC(C)CN(C[C@H](O)C(Cc1ccccc1)C(=O)[C@H](C)C(C)C(=O)OCc1ccccc1)S(=O)(=O)NC(C)(C)CO
InChIInChI=1S/C31H46N2O7S/c1-22(2)18-33(41(38,39)32-31(5,6)21-34)19-28(35)27(17-25-13-9-7-10-14-25)29(36)23(3)24(4)30(37)40-20-26-15-11-8-12-16-26/h7-16,22-24,27-28,32,34-35H,17-21H2,1-6H3/t23-,24?,27?,28+/m1/s1
InChIKeyJXWJDWLOQREZLI-MMPZPBDWSA-N
XLogP3.35
TPSA133.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.78
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze benzyl (3R,6R)-5-benzyl-6-hydroxy-7-[(1-hydroxy-2-methylpropan-2-yl)sulfamoyl-(2-methylpropyl)amino]-2,3-dimethyl-4-oxoheptanoate with MolForge

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Related Compounds

[(3R)-2-[[[2-(dimethylamino)acetyl]amino]-(3,3-dimethylbutanoyl)amino]-3-hydroxy-4-[(1-hydroxy-2-methylpropan-2-yl)sulfamoyl-(3-methylbutyl)amino]butyl]benzene
CID 57181956
[(2S,3R)-4-[tert-butylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 22969280
benzyl 4-amino-3-benzyl-2-methyl-4-oxobutanoate
CID 90829390
benzyl N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl(2-phenylethenylsulfonyl)amino]-1-phenylbutan-2-yl]carbamate
CID 508301
benzyl (2S,3S)-3-hydroxy-2-methyl-5-phenylpentanoate
CID 102173872
3-[[[(2R,3S)-3-[[(2R)-2-[[2-(dimethylamino)acetyl]amino]-3-methyl-3-methylsulfanylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]amino]-3-methylbutanoic acid
CID 57038096
benzyl N-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 23385577
benzyl N-[(3R)-4-[(4-acetamidophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 57210770
benzyl 4-[[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-2,2,3-trimethyl-4-oxobutanoate
CID 22889432
tert-butyl N-[(2S)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 59412309
4-methyl-2-(1-oxo-1-phenylmethoxypropan-2-yl)pentanoic acid
CID 19087579
[4-(1-aminoethenyl)phenyl]methyl N-[(2S,3R)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 59979785

Frequently Asked Questions

What is the IUPAC name of benzyl (3R,6R)-5-benzyl-6-hydroxy-7-[(1-hydroxy-2-methylpropan-2-yl)sulfamoyl-(2-methylpropyl)amino]-2,3-dimethyl-4-oxoheptanoate?
The IUPAC name of benzyl (3R,6R)-5-benzyl-6-hydroxy-7-[(1-hydroxy-2-methylpropan-2-yl)sulfamoyl-(2-methylpropyl)amino]-2,3-dimethyl-4-oxoheptanoate (CID 91353966) is benzyl (3R,6R)-5-benzyl-6-hydroxy-7-[(1-hydroxy-2-methylpropan-2-yl)sulfamoyl-(2-methylpropyl)amino]-2,3-dimethyl-4-oxoheptanoate.
What is the SMILES notation for benzyl (3R,6R)-5-benzyl-6-hydroxy-7-[(1-hydroxy-2-methylpropan-2-yl)sulfamoyl-(2-methylpropyl)amino]-2,3-dimethyl-4-oxoheptanoate?
The canonical SMILES for benzyl (3R,6R)-5-benzyl-6-hydroxy-7-[(1-hydroxy-2-methylpropan-2-yl)sulfamoyl-(2-methylpropyl)amino]-2,3-dimethyl-4-oxoheptanoate is CC(C)CN(C[C@H](O)C(Cc1ccccc1)C(=O)[C@H](C)C(C)C(=O)OCc1ccccc1)S(=O)(=O)NC(C)(C)CO.
What is the InChIKey of benzyl (3R,6R)-5-benzyl-6-hydroxy-7-[(1-hydroxy-2-methylpropan-2-yl)sulfamoyl-(2-methylpropyl)amino]-2,3-dimethyl-4-oxoheptanoate?
The InChIKey is JXWJDWLOQREZLI-MMPZPBDWSA-N. The full InChI is InChI=1S/C31H46N2O7S/c1-22(2)18-33(41(38,39)32-31(5,6)21-34)19-28(35)27(17-25-13-9-7-10-14-25)29(36)23(3)24(4)30(37)40-20-26-15-11-8-12-16-26/h7-16,22-24,27-28,32,34-35H,17-21H2,1-6H3/t23-,24?,27?,28+/m1/s1.
What are the key properties of benzyl (3R,6R)-5-benzyl-6-hydroxy-7-[(1-hydroxy-2-methylpropan-2-yl)sulfamoyl-(2-methylpropyl)amino]-2,3-dimethyl-4-oxoheptanoate?
benzyl (3R,6R)-5-benzyl-6-hydroxy-7-[(1-hydroxy-2-methylpropan-2-yl)sulfamoyl-(2-methylpropyl)amino]-2,3-dimethyl-4-oxoheptanoate has a molecular weight of 590.78 g/mol, XLogP of 3.35, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R,6R)-5-benzyl-6-hydroxy-7-[(1-hydroxy-2-methylpropan-2-yl)sulfamoyl-(2-methylpropyl)amino]-2,3-dimethyl-4-oxoheptanoate is sourced from PubChem (CID 91353966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).