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

C33H42ClN5O4S — CID 167013911

IUPACtert-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
SMILESCc1cccc(C)c1-c1cc(Cl)nc(NSc2cccc(C(=O)N3CCN(C(=O)OC(C)(C)C)[C@H](CC(C)C)[C@H](O)C3)c2)n1
InChIInChI=1S/C33H42ClN5O4S/c1-20(2)16-26-27(40)19-38(14-15-39(26)32(42)43-33(5,6)7)30(41)23-12-9-13-24(17-23)44-37-31-35-25(18-28(34)36-31)29-21(3)10-8-11-22(29)4/h8-13,17-18,20,26-27,40H,14-16,19H2,1-7H3,(H,35,36,37)/t26-,27-/m1/s1
InChIKeyRHPFOVWFUDTHJT-KAYWLYCHSA-N
MW640.25 g/mol
LogP7.00
Rot. Bonds7

About 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

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 (PubChem CID 167013911) has the molecular formula C33H42ClN5O4S and a molecular weight of 640.25 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID167013911
Molecular FormulaC33H42ClN5O4S
Molecular Weight640.25 g/mol
Exact Mass639.26
IUPAC Nametert-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
SMILESCc1cccc(C)c1-c1cc(Cl)nc(NSc2cccc(C(=O)N3CCN(C(=O)OC(C)(C)C)[C@H](CC(C)C)[C@H](O)C3)c2)n1
InChIInChI=1S/C33H42ClN5O4S/c1-20(2)16-26-27(40)19-38(14-15-39(26)32(42)43-33(5,6)7)30(41)23-12-9-13-24(17-23)44-37-31-35-25(18-28(34)36-31)29-21(3)10-8-11-22(29)4/h8-13,17-18,20,26-27,40H,14-16,19H2,1-7H3,(H,35,36,37)/t26-,27-/m1/s1
InChIKeyRHPFOVWFUDTHJT-KAYWLYCHSA-N
XLogP7.00
TPSA107.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.25
LogP ≤ 57.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylphenyl]-[3-hydroxy-5,5-dimethyl-2-(2-methylpropyl)piperidin-1-yl]methanone
CID 167014104
3-[[4-(2,6-dimethylphenyl)-6-[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]-2-phenylethoxy]pyrimidin-2-yl]amino]sulfanylbenzoic acid;ethane
CID 163246052
3-[[4-(2,6-dimethylphenyl)-6-[4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[3.3]heptan-6-yl]amino]pentoxy]pyrimidin-2-yl]amino]sulfanylbenzoic acid
CID 163245512
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
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
3-[[4-(2,6-dimethylphenyl)-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[1-(trifluoromethyl)cyclopropyl]butyl]pyrimidin-2-yl]amino]sulfanylbenzoic acid
CID 163242871
3-[[4-(2,6-dimethylphenyl)-6-[1-(methylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxypyrimidin-2-yl]amino]sulfanylbenzoic acid
CID 163244668
1-benzyl-4-[[3-[[4-(2,6-dimethylphenyl)-6-methylpyrimidin-2-yl]amino]sulfanylphenyl]methyl]-5-(2-methylpropyl)-1,4-diazepan-6-ol
CID 167014054
3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzaldehyde;methanol
CID 163246463
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-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanyl-N-(3-hydroxypropyl)-N-(pyridin-2-ylmethyl)benzamide
CID 167012519
tert-butyl (2R)-4-(3,4-dichlorobenzoyl)-2-methylpiperazine-1-carboxylate
CID 95777639

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cccc(C)c1-c1cc(Cl)nc(NSc2cccc(C(=O)N3CCN(C(=O)OC(C)(C)C)[C@H](CC(C)C)[C@H](O)C3)c2)n1.
What is the InChIKey of 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?
The InChIKey is RHPFOVWFUDTHJT-KAYWLYCHSA-N. The full InChI is InChI=1S/C33H42ClN5O4S/c1-20(2)16-26-27(40)19-38(14-15-39(26)32(42)43-33(5,6)7)30(41)23-12-9-13-24(17-23)44-37-31-35-25(18-28(34)36-31)29-21(3)10-8-11-22(29)4/h8-13,17-18,20,26-27,40H,14-16,19H2,1-7H3,(H,35,36,37)/t26-,27-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 640.25 g/mol, XLogP of 7.00, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167013911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).