tert-butyl (3R)-3-[[5,7,11-triamino-7-[2-methyl-4-(trifluoromethoxy)phenyl]-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3-carbonyl]amino]piperidine-1-carboxylate

C30H36F3N5O5S — CID 175138246

IUPACtert-butyl (3R)-3-[[5,7,11-triamino-7-[2-methyl-4-(trifluoromethoxy)phenyl]-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3-carbonyl]amino]piperidine-1-carboxylate
SMILESCc1cc(OC(F)(F)F)ccc1C1(N)C(=O)C(N)C2c3c1ccc(N)c3SC2C(=O)N[C@@H]1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C30H36F3N5O5S/c1-14-12-16(42-30(31,32)33)7-8-17(14)29(36)18-9-10-19(34)23-20(18)21(22(35)25(29)39)24(44-23)26(40)37-15-6-5-11-38(13-15)27(41)43-28(2,3)4/h7-10,12,15,21-22,24H,5-6,11,13,34-36H2,1-4H3,(H,37,40)/t15-,21?,22?,24?,29?/m1/s1
InChIKeyQKBAGQPKBHCNTE-NSBSBWFYSA-N
MW635.71 g/mol
LogP3.66
Rot. Bonds4

About tert-butyl (3R)-3-[[5,7,11-triamino-7-[2-methyl-4-(trifluoromethoxy)phenyl]-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3-carbonyl]amino]piperidine-1-carboxylate

tert-butyl (3R)-3-[[5,7,11-triamino-7-[2-methyl-4-(trifluoromethoxy)phenyl]-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3-carbonyl]amino]piperidine-1-carboxylate (PubChem CID 175138246) has the molecular formula C30H36F3N5O5S and a molecular weight of 635.71 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[5,7,11-triamino-7-[2-methyl-4-(trifluoromethoxy)phenyl]-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3-carbonyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[5,7,11-triamino-7-[2-methyl-4-(trifluoromethoxy)phenyl]-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3-carbonyl]amino]piperidine-1-carboxylate
PubChem CID175138246
Molecular FormulaC30H36F3N5O5S
Molecular Weight635.71 g/mol
Exact Mass635.24
IUPAC Nametert-butyl (3R)-3-[[5,7,11-triamino-7-[2-methyl-4-(trifluoromethoxy)phenyl]-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3-carbonyl]amino]piperidine-1-carboxylate
SMILESCc1cc(OC(F)(F)F)ccc1C1(N)C(=O)C(N)C2c3c1ccc(N)c3SC2C(=O)N[C@@H]1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C30H36F3N5O5S/c1-14-12-16(42-30(31,32)33)7-8-17(14)29(36)18-9-10-19(34)23-20(18)21(22(35)25(29)39)24(44-23)26(40)37-15-6-5-11-38(13-15)27(41)43-28(2,3)4/h7-10,12,15,21-22,24H,5-6,11,13,34-36H2,1-4H3,(H,37,40)/t15-,21?,22?,24?,29?/m1/s1
InChIKeyQKBAGQPKBHCNTE-NSBSBWFYSA-N
XLogP3.66
TPSA163.00 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.71
LogP ≤ 53.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl (3R)-3-[[5,7,11-triamino-7-[2-methyl-4-(trifluoromethoxy)phenyl]-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3-carbonyl]amino]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[5,7,11-triamino-7-[2-methyl-4-(trifluoromethoxy)phenyl]-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3-carbonyl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[[5,7,11-triamino-7-[2-methyl-4-(trifluoromethoxy)phenyl]-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3-carbonyl]amino]piperidine-1-carboxylate (CID 175138246) is tert-butyl (3R)-3-[[5,7,11-triamino-7-[2-methyl-4-(trifluoromethoxy)phenyl]-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3-carbonyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[[5,7,11-triamino-7-[2-methyl-4-(trifluoromethoxy)phenyl]-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3-carbonyl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[[5,7,11-triamino-7-[2-methyl-4-(trifluoromethoxy)phenyl]-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3-carbonyl]amino]piperidine-1-carboxylate is Cc1cc(OC(F)(F)F)ccc1C1(N)C(=O)C(N)C2c3c1ccc(N)c3SC2C(=O)N[C@@H]1CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3R)-3-[[5,7,11-triamino-7-[2-methyl-4-(trifluoromethoxy)phenyl]-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3-carbonyl]amino]piperidine-1-carboxylate?
The InChIKey is QKBAGQPKBHCNTE-NSBSBWFYSA-N. The full InChI is InChI=1S/C30H36F3N5O5S/c1-14-12-16(42-30(31,32)33)7-8-17(14)29(36)18-9-10-19(34)23-20(18)21(22(35)25(29)39)24(44-23)26(40)37-15-6-5-11-38(13-15)27(41)43-28(2,3)4/h7-10,12,15,21-22,24H,5-6,11,13,34-36H2,1-4H3,(H,37,40)/t15-,21?,22?,24?,29?/m1/s1.
What are the key properties of tert-butyl (3R)-3-[[5,7,11-triamino-7-[2-methyl-4-(trifluoromethoxy)phenyl]-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3-carbonyl]amino]piperidine-1-carboxylate?
tert-butyl (3R)-3-[[5,7,11-triamino-7-[2-methyl-4-(trifluoromethoxy)phenyl]-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3-carbonyl]amino]piperidine-1-carboxylate has a molecular weight of 635.71 g/mol, XLogP of 3.66, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[5,7,11-triamino-7-[2-methyl-4-(trifluoromethoxy)phenyl]-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3-carbonyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 175138246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).