[2-oxo-2-[[(1R,3S)-3-[[5,7,11-triamino-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3-carbonyl]amino]cyclopentyl]amino]ethyl] carbamate

C33H36N6O6S — CID 175138044

About [2-oxo-2-[[(1R,3S)-3-[[5,7,11-triamino-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3-carbonyl]amino]cyclopentyl]amino]ethyl] carbamate

[2-oxo-2-[[(1R,3S)-3-[[5,7,11-triamino-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3-carbonyl]amino]cyclopentyl]amino]ethyl] carbamate (PubChem CID 175138044) has the molecular formula C33H36N6O6S and a molecular weight of 644.75 g/mol. Its IUPAC name is [2-oxo-2-[[(1R,3S)-3-[[5,7,11-triamino-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3-carbonyl]amino]cyclopentyl]amino]ethyl] carbamate.

Molecular Properties

• Compound Name: [2-oxo-2-[[(1R,3S)-3-[[5,7,11-triamino-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3-carbonyl]amino]cyclopentyl]amino]ethyl] carbamate
• PubChem CID: 175138044
• Molecular Formula: C33H36N6O6S
• Molecular Weight: 644.75 g/mol
• Exact Mass: 644.24
• IUPAC Name: [2-oxo-2-[[(1R,3S)-3-[[5,7,11-triamino-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3-carbonyl]amino]cyclopentyl]amino]ethyl] carbamate
• SMILES: Cc1cc(Oc2ccccc2)ccc1C1(N)C(=O)C(N)C2c3c1ccc(N)c3SC2C(=O)N[C@H]1CC[C@@H](NC(=O)COC(N)=O)C1
• InChI: InChI=1S/C33H36N6O6S/c1-16-13-20(45-19-5-3-2-4-6-19)9-10-21(16)33(37)22-11-12-23(34)28-25(22)26(27(35)30(33)41)29(46-28)31(42)39-18-8-7-17(14-18)38-24(40)15-44-32(36)43/h2-6,9-13,17-18,26-27,29H,7-8,14-15,34-35,37H2,1H3,(H2,36,43)(H,38,40)(H,39,42)/t17-,18+,26?,27?,29?,33?/m1/s1
• InChIKey: TVASYLUBUCQKPR-VEWUZDFNSA-N
• XLogP: 2.29
• TPSA: 214.88 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.75
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	6
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 [2-oxo-2-[[(1R,3S)-3-[[5,7,11-triamino-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3-carbonyl]amino]cyclopentyl]amino]ethyl] carbamate?

The IUPAC name of [2-oxo-2-[[(1R,3S)-3-[[5,7,11-triamino-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3-carbonyl]amino]cyclopentyl]amino]ethyl] carbamate (CID 175138044) is [2-oxo-2-[[(1R,3S)-3-[[5,7,11-triamino-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3-carbonyl]amino]cyclopentyl]amino]ethyl] carbamate.

What is the SMILES notation for [2-oxo-2-[[(1R,3S)-3-[[5,7,11-triamino-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3-carbonyl]amino]cyclopentyl]amino]ethyl] carbamate?

The canonical SMILES for [2-oxo-2-[[(1R,3S)-3-[[5,7,11-triamino-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3-carbonyl]amino]cyclopentyl]amino]ethyl] carbamate is Cc1cc(Oc2ccccc2)ccc1C1(N)C(=O)C(N)C2c3c1ccc(N)c3SC2C(=O)N[C@H]1CC[C@@H](NC(=O)COC(N)=O)C1.

What is the InChIKey of [2-oxo-2-[[(1R,3S)-3-[[5,7,11-triamino-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3-carbonyl]amino]cyclopentyl]amino]ethyl] carbamate?

The InChIKey is TVASYLUBUCQKPR-VEWUZDFNSA-N. The full InChI is InChI=1S/C33H36N6O6S/c1-16-13-20(45-19-5-3-2-4-6-19)9-10-21(16)33(37)22-11-12-23(34)28-25(22)26(27(35)30(33)41)29(46-28)31(42)39-18-8-7-17(14-18)38-24(40)15-44-32(36)43/h2-6,9-13,17-18,26-27,29H,7-8,14-15,34-35,37H2,1H3,(H2,36,43)(H,38,40)(H,39,42)/t17-,18+,26?,27?,29?,33?/m1/s1.

What are the key properties of [2-oxo-2-[[(1R,3S)-3-[[5,7,11-triamino-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3-carbonyl]amino]cyclopentyl]amino]ethyl] carbamate?

[2-oxo-2-[[(1R,3S)-3-[[5,7,11-triamino-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3-carbonyl]amino]cyclopentyl]amino]ethyl] carbamate has a molecular weight of 644.75 g/mol, XLogP of 2.29, 8 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-oxo-2-[[(1R,3S)-3-[[5,7,11-triamino-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3-carbonyl]amino]cyclopentyl]amino]ethyl] carbamate is sourced from PubChem (CID 175138044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).