tert-butyl (3R,4S)-3-fluoro-4-[[6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]-3-sulfanylpyrrolidine-1-carboxylate

C30H28FN5O5S2 — CID 142369201

About tert-butyl (3R,4S)-3-fluoro-4-[[6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]-3-sulfanylpyrrolidine-1-carboxylate

tert-butyl (3R,4S)-3-fluoro-4-[[6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]-3-sulfanylpyrrolidine-1-carboxylate (PubChem CID 142369201) has the molecular formula C30H28FN5O5S2 and a molecular weight of 621.72 g/mol. Its IUPAC name is tert-butyl (3R,4S)-3-fluoro-4-[[6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]-3-sulfanylpyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R,4S)-3-fluoro-4-[[6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]-3-sulfanylpyrrolidine-1-carboxylate
• PubChem CID: 142369201
• Molecular Formula: C30H28FN5O5S2
• Molecular Weight: 621.72 g/mol
• Exact Mass: 621.15
• IUPAC Name: tert-butyl (3R,4S)-3-fluoro-4-[[6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]-3-sulfanylpyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C[C@H](NC(=O)c2sc3nccc4c3c2NC(=O)N4c2ccc(Oc3ccccc3)cc2)[C@](F)(S)C1
• InChI: InChI=1S/C30H28FN5O5S2/c1-29(2,3)41-28(39)35-15-21(30(31,42)16-35)33-25(37)24-23-22-20(13-14-32-26(22)43-24)36(27(38)34-23)17-9-11-19(12-10-17)40-18-7-5-4-6-8-18/h4-14,21,42H,15-16H2,1-3H3,(H,33,37)(H,34,38)/t21-,30+/m0/s1
• InChIKey: DYAURPYETXUPJX-URAOTHONSA-N
• XLogP: 6.72
• TPSA: 113.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.72
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S)-3-fluoro-4-[[6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]-3-sulfanylpyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (3R,4S)-3-fluoro-4-[[6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]-3-sulfanylpyrrolidine-1-carboxylate (CID 142369201) is tert-butyl (3R,4S)-3-fluoro-4-[[6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]-3-sulfanylpyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3R,4S)-3-fluoro-4-[[6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]-3-sulfanylpyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (3R,4S)-3-fluoro-4-[[6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]-3-sulfanylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](NC(=O)c2sc3nccc4c3c2NC(=O)N4c2ccc(Oc3ccccc3)cc2)[C@](F)(S)C1.

What is the InChIKey of tert-butyl (3R,4S)-3-fluoro-4-[[6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]-3-sulfanylpyrrolidine-1-carboxylate?

The InChIKey is DYAURPYETXUPJX-URAOTHONSA-N. The full InChI is InChI=1S/C30H28FN5O5S2/c1-29(2,3)41-28(39)35-15-21(30(31,42)16-35)33-25(37)24-23-22-20(13-14-32-26(22)43-24)36(27(38)34-23)17-9-11-19(12-10-17)40-18-7-5-4-6-8-18/h4-14,21,42H,15-16H2,1-3H3,(H,33,37)(H,34,38)/t21-,30+/m0/s1.

What are the key properties of tert-butyl (3R,4S)-3-fluoro-4-[[6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]-3-sulfanylpyrrolidine-1-carboxylate?

tert-butyl (3R,4S)-3-fluoro-4-[[6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]-3-sulfanylpyrrolidine-1-carboxylate has a molecular weight of 621.72 g/mol, XLogP of 6.72, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R,4S)-3-fluoro-4-[[6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]-3-sulfanylpyrrolidine-1-carboxylate is sourced from PubChem (CID 142369201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).