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

C32H41N5O6S2 — CID 175357734

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

tert-butyl (3R)-3-[[(5R,7R)-5,7,11-triamino-7-(4-tert-butylsulfonylphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]piperidine-1-carboxylate (PubChem CID 175357734) has the molecular formula C32H41N5O6S2 and a molecular weight of 655.84 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[(5R,7R)-5,7,11-triamino-7-(4-tert-butylsulfonylphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[[(5R,7R)-5,7,11-triamino-7-(4-tert-butylsulfonylphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]piperidine-1-carboxylate
• PubChem CID: 175357734
• Molecular Formula: C32H41N5O6S2
• Molecular Weight: 655.84 g/mol
• Exact Mass: 655.25
• IUPAC Name: tert-butyl (3R)-3-[[(5R,7R)-5,7,11-triamino-7-(4-tert-butylsulfonylphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC[C@@H](NC(=O)c2sc3c(N)ccc4c3c2[C@@H](N)C(=O)[C@@]4(N)c2ccc(S(=O)(=O)C(C)(C)C)cc2)C1
• InChI: InChI=1S/C32H41N5O6S2/c1-30(2,3)43-29(40)37-15-7-8-18(16-37)36-28(39)26-23-22-20(13-14-21(33)25(22)44-26)32(35,27(38)24(23)34)17-9-11-19(12-10-17)45(41,42)31(4,5)6/h9-14,18,24H,7-8,15-16,33-35H2,1-6H3,(H,36,39)/t18-,24-,32-/m1/s1
• InChIKey: ZTPPPXRQXFOXMH-SVMWOAKZSA-N
• XLogP: 3.97
• TPSA: 187.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	655.84
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[(5R,7R)-5,7,11-triamino-7-(4-tert-butylsulfonylphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (3R)-3-[[(5R,7R)-5,7,11-triamino-7-(4-tert-butylsulfonylphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]piperidine-1-carboxylate (CID 175357734) is tert-butyl (3R)-3-[[(5R,7R)-5,7,11-triamino-7-(4-tert-butylsulfonylphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3R)-3-[[(5R,7R)-5,7,11-triamino-7-(4-tert-butylsulfonylphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3R)-3-[[(5R,7R)-5,7,11-triamino-7-(4-tert-butylsulfonylphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H](NC(=O)c2sc3c(N)ccc4c3c2[C@@H](N)C(=O)[C@@]4(N)c2ccc(S(=O)(=O)C(C)(C)C)cc2)C1.

What is the InChIKey of tert-butyl (3R)-3-[[(5R,7R)-5,7,11-triamino-7-(4-tert-butylsulfonylphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]piperidine-1-carboxylate?

The InChIKey is ZTPPPXRQXFOXMH-SVMWOAKZSA-N. The full InChI is InChI=1S/C32H41N5O6S2/c1-30(2,3)43-29(40)37-15-7-8-18(16-37)36-28(39)26-23-22-20(13-14-21(33)25(22)44-26)32(35,27(38)24(23)34)17-9-11-19(12-10-17)45(41,42)31(4,5)6/h9-14,18,24H,7-8,15-16,33-35H2,1-6H3,(H,36,39)/t18-,24-,32-/m1/s1.

What are the key properties of tert-butyl (3R)-3-[[(5R,7R)-5,7,11-triamino-7-(4-tert-butylsulfonylphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]piperidine-1-carboxylate?

tert-butyl (3R)-3-[[(5R,7R)-5,7,11-triamino-7-(4-tert-butylsulfonylphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]piperidine-1-carboxylate has a molecular weight of 655.84 g/mol, XLogP of 3.97, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[[(5R,7R)-5,7,11-triamino-7-(4-tert-butylsulfonylphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 175357734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).