tert-butyl (3R,6S)-4-[[3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]phenyl]methyl]-6-hydroxy-3-(2-methylpropyl)-1,4-diazepane-1-carboxylate

C33H44ClN5O5S — CID 174169507

IUPACtert-butyl (3R,6S)-4-[[3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]phenyl]methyl]-6-hydroxy-3-(2-methylpropyl)-1,4-diazepane-1-carboxylate
SMILESCc1cccc(C)c1-c1cc(Cl)nc(NS(=O)(=O)c2cccc(CN3C[C@H](O)CN(C(=O)OC(C)(C)C)C[C@H]3CC(C)C)c2)n1
InChIInChI=1S/C33H44ClN5O5S/c1-21(2)14-25-18-39(32(41)44-33(5,6)7)20-26(40)19-38(25)17-24-12-9-13-27(15-24)45(42,43)37-31-35-28(16-29(34)36-31)30-22(3)10-8-11-23(30)4/h8-13,15-16,21,25-26,40H,14,17-20H2,1-7H3,(H,35,36,37)/t25-,26+/m1/s1
InChIKeyZUVZNWMLIAFTRZ-FTJBHMTQSA-N
MW658.27 g/mol
LogP6.04
Rot. Bonds8

About tert-butyl (3R,6S)-4-[[3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]phenyl]methyl]-6-hydroxy-3-(2-methylpropyl)-1,4-diazepane-1-carboxylate

tert-butyl (3R,6S)-4-[[3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]phenyl]methyl]-6-hydroxy-3-(2-methylpropyl)-1,4-diazepane-1-carboxylate (PubChem CID 174169507) has the molecular formula C33H44ClN5O5S and a molecular weight of 658.27 g/mol. Its IUPAC name is tert-butyl (3R,6S)-4-[[3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]phenyl]methyl]-6-hydroxy-3-(2-methylpropyl)-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,6S)-4-[[3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]phenyl]methyl]-6-hydroxy-3-(2-methylpropyl)-1,4-diazepane-1-carboxylate
PubChem CID174169507
Molecular FormulaC33H44ClN5O5S
Molecular Weight658.27 g/mol
Exact Mass657.28
IUPAC Nametert-butyl (3R,6S)-4-[[3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]phenyl]methyl]-6-hydroxy-3-(2-methylpropyl)-1,4-diazepane-1-carboxylate
SMILESCc1cccc(C)c1-c1cc(Cl)nc(NS(=O)(=O)c2cccc(CN3C[C@H](O)CN(C(=O)OC(C)(C)C)C[C@H]3CC(C)C)c2)n1
InChIInChI=1S/C33H44ClN5O5S/c1-21(2)14-25-18-39(32(41)44-33(5,6)7)20-26(40)19-38(25)17-24-12-9-13-27(15-24)45(42,43)37-31-35-28(16-29(34)36-31)30-22(3)10-8-11-23(30)4/h8-13,15-16,21,25-26,40H,14,17-20H2,1-7H3,(H,35,36,37)/t25-,26+/m1/s1
InChIKeyZUVZNWMLIAFTRZ-FTJBHMTQSA-N
XLogP6.04
TPSA124.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.27
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl (3R,6S)-4-[[3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]phenyl]methyl]-6-hydroxy-3-(2-methylpropyl)-1,4-diazepane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (3R,6R)-4-[[3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]phenyl]methyl]-6-hydroxy-3-(2-methylpropyl)azepane-1-carboxylate
CID 174169459
3-[(3S,6R)-4-benzyl-6-hydroxy-3-(2-methylpropyl)-1,4-diazepane-1-carbonyl]-N-[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]benzenesulfonamide
CID 163246645
3-[[(2S)-1-benzyl-6-methyl-2-(2-methylpropyl)azepan-4-yl]methyl]-N-[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]benzenesulfonamide
CID 174169634
tert-butyl (6R,7R)-4-[3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzoyl]-6-hydroxy-7-(2-methylpropyl)-1,4-diazepane-1-carboxylate
CID 167013911
tert-butyl N-[(2R)-1-hydroxy-4-methylpentan-2-yl]carbamate;3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;3-[[4-(2,6-dimethylphenyl)-6-[(2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid
CID 167536366
3-[[4-[(3R,4R)-3-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid
CID 163243788
3-[[4-(2,6-dimethylphenyl)-6-[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]-2-phenylethoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride
CID 169005917
3-[[4-(2,6-dimethylphenyl)-6-[5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]pyrimidin-2-yl]sulfamoyl]benzoic acid
CID 163242777
N-[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-3-[(3R)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzenesulfonamide
CID 163246102
4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-amine;3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;methyl 3-chlorosulfonylbenzoate
CID 167604830
3-[[4-[(3R,4R)-4-[[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]methylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid
CID 163244048
methyl 3-[[4-chloro-6-[2-methyl-6-(phenylmethoxymethyl)phenyl]pyrimidin-2-yl]sulfamoyl]benzoate
CID 163243902

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,6S)-4-[[3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]phenyl]methyl]-6-hydroxy-3-(2-methylpropyl)-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl (3R,6S)-4-[[3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]phenyl]methyl]-6-hydroxy-3-(2-methylpropyl)-1,4-diazepane-1-carboxylate (CID 174169507) is tert-butyl (3R,6S)-4-[[3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]phenyl]methyl]-6-hydroxy-3-(2-methylpropyl)-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,6S)-4-[[3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]phenyl]methyl]-6-hydroxy-3-(2-methylpropyl)-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl (3R,6S)-4-[[3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]phenyl]methyl]-6-hydroxy-3-(2-methylpropyl)-1,4-diazepane-1-carboxylate is Cc1cccc(C)c1-c1cc(Cl)nc(NS(=O)(=O)c2cccc(CN3C[C@H](O)CN(C(=O)OC(C)(C)C)C[C@H]3CC(C)C)c2)n1.
What is the InChIKey of tert-butyl (3R,6S)-4-[[3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]phenyl]methyl]-6-hydroxy-3-(2-methylpropyl)-1,4-diazepane-1-carboxylate?
The InChIKey is ZUVZNWMLIAFTRZ-FTJBHMTQSA-N. The full InChI is InChI=1S/C33H44ClN5O5S/c1-21(2)14-25-18-39(32(41)44-33(5,6)7)20-26(40)19-38(25)17-24-12-9-13-27(15-24)45(42,43)37-31-35-28(16-29(34)36-31)30-22(3)10-8-11-23(30)4/h8-13,15-16,21,25-26,40H,14,17-20H2,1-7H3,(H,35,36,37)/t25-,26+/m1/s1.
What are the key properties of tert-butyl (3R,6S)-4-[[3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]phenyl]methyl]-6-hydroxy-3-(2-methylpropyl)-1,4-diazepane-1-carboxylate?
tert-butyl (3R,6S)-4-[[3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]phenyl]methyl]-6-hydroxy-3-(2-methylpropyl)-1,4-diazepane-1-carboxylate has a molecular weight of 658.27 g/mol, XLogP of 6.04, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,6S)-4-[[3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]phenyl]methyl]-6-hydroxy-3-(2-methylpropyl)-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 174169507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).