N-[(1S,2R)-2-[[2-(methylamino)acetyl]amino]cyclohexyl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

C31H32N6O4S — CID 131973864

About N-[(1S,2R)-2-[[2-(methylamino)acetyl]amino]cyclohexyl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

N-[(1S,2R)-2-[[2-(methylamino)acetyl]amino]cyclohexyl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 131973864) has the molecular formula C31H32N6O4S and a molecular weight of 584.70 g/mol. Its IUPAC name is N-[(1S,2R)-2-[[2-(methylamino)acetyl]amino]cyclohexyl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.

Molecular Properties

• Compound Name: N-[(1S,2R)-2-[[2-(methylamino)acetyl]amino]cyclohexyl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• PubChem CID: 131973864
• Molecular Formula: C31H32N6O4S
• Molecular Weight: 584.70 g/mol
• Exact Mass: 584.22
• IUPAC Name: N-[(1S,2R)-2-[[2-(methylamino)acetyl]amino]cyclohexyl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• SMILES: CNCC(=O)N[C@@H]1CCCC[C@@H]1NC(=O)c1sc2nccc3c2c1NC(=O)N3c1ccc(Oc2ccccc2)cc1C
• InChI: InChI=1S/C31H32N6O4S/c1-18-16-20(41-19-8-4-3-5-9-19)12-13-23(18)37-24-14-15-33-30-26(24)27(36-31(37)40)28(42-30)29(39)35-22-11-7-6-10-21(22)34-25(38)17-32-2/h3-5,8-9,12-16,21-22,32H,6-7,10-11,17H2,1-2H3,(H,34,38)(H,35,39)(H,36,40)/t21-,22+/m1/s1
• InChIKey: VPLRGVNZOBVGMC-YADHBBJMSA-N
• XLogP: 5.46
• TPSA: 124.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.70
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-2-[[2-(methylamino)acetyl]amino]cyclohexyl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

The IUPAC name of N-[(1S,2R)-2-[[2-(methylamino)acetyl]amino]cyclohexyl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 131973864) is N-[(1S,2R)-2-[[2-(methylamino)acetyl]amino]cyclohexyl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.

What is the SMILES notation for N-[(1S,2R)-2-[[2-(methylamino)acetyl]amino]cyclohexyl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

The canonical SMILES for N-[(1S,2R)-2-[[2-(methylamino)acetyl]amino]cyclohexyl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is CNCC(=O)N[C@@H]1CCCC[C@@H]1NC(=O)c1sc2nccc3c2c1NC(=O)N3c1ccc(Oc2ccccc2)cc1C.

What is the InChIKey of N-[(1S,2R)-2-[[2-(methylamino)acetyl]amino]cyclohexyl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

The InChIKey is VPLRGVNZOBVGMC-YADHBBJMSA-N. The full InChI is InChI=1S/C31H32N6O4S/c1-18-16-20(41-19-8-4-3-5-9-19)12-13-23(18)37-24-14-15-33-30-26(24)27(36-31(37)40)28(42-30)29(39)35-22-11-7-6-10-21(22)34-25(38)17-32-2/h3-5,8-9,12-16,21-22,32H,6-7,10-11,17H2,1-2H3,(H,34,38)(H,35,39)(H,36,40)/t21-,22+/m1/s1.

What are the key properties of N-[(1S,2R)-2-[[2-(methylamino)acetyl]amino]cyclohexyl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

N-[(1S,2R)-2-[[2-(methylamino)acetyl]amino]cyclohexyl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide has a molecular weight of 584.70 g/mol, XLogP of 5.46, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,2R)-2-[[2-(methylamino)acetyl]amino]cyclohexyl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is sourced from PubChem (CID 131973864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).