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

C29H31N7O5S — CID 175143188

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

[(1R,2S)-2-[[5,7,11-triamino-7-(4-methyl-2-phenoxypyrimidin-5-yl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3-carbonyl]amino]cyclopentyl] carbamate (PubChem CID 175143188) has the molecular formula C29H31N7O5S and a molecular weight of 589.68 g/mol. Its IUPAC name is [(1R,2S)-2-[[5,7,11-triamino-7-(4-methyl-2-phenoxypyrimidin-5-yl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3-carbonyl]amino]cyclopentyl] carbamate.

Molecular Properties

• Compound Name: [(1R,2S)-2-[[5,7,11-triamino-7-(4-methyl-2-phenoxypyrimidin-5-yl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3-carbonyl]amino]cyclopentyl] carbamate
• PubChem CID: 175143188
• Molecular Formula: C29H31N7O5S
• Molecular Weight: 589.68 g/mol
• Exact Mass: 589.21
• IUPAC Name: [(1R,2S)-2-[[5,7,11-triamino-7-(4-methyl-2-phenoxypyrimidin-5-yl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3-carbonyl]amino]cyclopentyl] carbamate
• SMILES: Cc1nc(Oc2ccccc2)ncc1C1(N)C(=O)C(N)C2c3c1ccc(N)c3SC2C(=O)N[C@H]1CCC[C@H]1OC(N)=O
• InChI: InChI=1S/C29H31N7O5S/c1-13-16(12-34-28(35-13)40-14-6-3-2-4-7-14)29(33)15-10-11-17(30)23-20(15)21(22(31)25(29)37)24(42-23)26(38)36-18-8-5-9-19(18)41-27(32)39/h2-4,6-7,10-12,18-19,21-22,24H,5,8-9,30-31,33H2,1H3,(H2,32,39)(H,36,38)/t18-,19+,21?,22?,24?,29?/m0/s1
• InChIKey: KPFMCIOQSAKWHY-GQRVQTQFSA-N
• XLogP: 1.96
• TPSA: 211.56 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.68
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(1R,2S)-2-[[5,7,11-triamino-7-(4-methyl-2-phenoxypyrimidin-5-yl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3-carbonyl]amino]cyclopentyl] carbamate (CID 175143188) is [(1R,2S)-2-[[5,7,11-triamino-7-(4-methyl-2-phenoxypyrimidin-5-yl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3-carbonyl]amino]cyclopentyl] carbamate.

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

The canonical SMILES for [(1R,2S)-2-[[5,7,11-triamino-7-(4-methyl-2-phenoxypyrimidin-5-yl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3-carbonyl]amino]cyclopentyl] carbamate is Cc1nc(Oc2ccccc2)ncc1C1(N)C(=O)C(N)C2c3c1ccc(N)c3SC2C(=O)N[C@H]1CCC[C@H]1OC(N)=O.

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

The InChIKey is KPFMCIOQSAKWHY-GQRVQTQFSA-N. The full InChI is InChI=1S/C29H31N7O5S/c1-13-16(12-34-28(35-13)40-14-6-3-2-4-7-14)29(33)15-10-11-17(30)23-20(15)21(22(31)25(29)37)24(42-23)26(38)36-18-8-5-9-19(18)41-27(32)39/h2-4,6-7,10-12,18-19,21-22,24H,5,8-9,30-31,33H2,1H3,(H2,32,39)(H,36,38)/t18-,19+,21?,22?,24?,29?/m0/s1.

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

[(1R,2S)-2-[[5,7,11-triamino-7-(4-methyl-2-phenoxypyrimidin-5-yl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3-carbonyl]amino]cyclopentyl] carbamate has a molecular weight of 589.68 g/mol, XLogP of 1.96, 6 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S)-2-[[5,7,11-triamino-7-(4-methyl-2-phenoxypyrimidin-5-yl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3-carbonyl]amino]cyclopentyl] carbamate is sourced from PubChem (CID 175143188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).