5-[(3R)-1-[(2R)-2-amino-3-methoxypropanoyl]piperidin-3-yl]-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

C31H32N6O5S — CID 140812208

About 5-[(3R)-1-[(2R)-2-amino-3-methoxypropanoyl]piperidin-3-yl]-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

5-[(3R)-1-[(2R)-2-amino-3-methoxypropanoyl]piperidin-3-yl]-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 140812208) has the molecular formula C31H32N6O5S and a molecular weight of 600.70 g/mol. Its IUPAC name is 5-[(3R)-1-[(2R)-2-amino-3-methoxypropanoyl]piperidin-3-yl]-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: 5-[(3R)-1-[(2R)-2-amino-3-methoxypropanoyl]piperidin-3-yl]-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: 140812208
• Molecular Formula: C31H32N6O5S
• Molecular Weight: 600.70 g/mol
• Exact Mass: 600.22
• IUPAC Name: 5-[(3R)-1-[(2R)-2-amino-3-methoxypropanoyl]piperidin-3-yl]-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: COC[C@@H](N)C(=O)N1CCC[C@@H](N2C(=O)N(c3ccc(Oc4ccccc4)cc3C)c3ccnc4sc(C(N)=O)c2c34)C1
• InChI: InChI=1S/C31H32N6O5S/c1-18-15-21(42-20-8-4-3-5-9-20)10-11-23(18)37-24-12-13-34-29-25(24)26(27(43-29)28(33)38)36(31(37)40)19-7-6-14-35(16-19)30(39)22(32)17-41-2/h3-5,8-13,15,19,22H,6-7,14,16-17,32H2,1-2H3,(H2,33,38)/t19-,22-/m1/s1
• InChIKey: NFPMVSDBIHLXCI-DENIHFKCSA-N
• XLogP: 4.54
• TPSA: 144.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.70
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-1-[(2R)-2-amino-3-methoxypropanoyl]piperidin-3-yl]-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 5-[(3R)-1-[(2R)-2-amino-3-methoxypropanoyl]piperidin-3-yl]-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 140812208) is 5-[(3R)-1-[(2R)-2-amino-3-methoxypropanoyl]piperidin-3-yl]-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 5-[(3R)-1-[(2R)-2-amino-3-methoxypropanoyl]piperidin-3-yl]-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 5-[(3R)-1-[(2R)-2-amino-3-methoxypropanoyl]piperidin-3-yl]-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 COC[C@@H](N)C(=O)N1CCC[C@@H](N2C(=O)N(c3ccc(Oc4ccccc4)cc3C)c3ccnc4sc(C(N)=O)c2c34)C1.

What is the InChIKey of 5-[(3R)-1-[(2R)-2-amino-3-methoxypropanoyl]piperidin-3-yl]-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 NFPMVSDBIHLXCI-DENIHFKCSA-N. The full InChI is InChI=1S/C31H32N6O5S/c1-18-15-21(42-20-8-4-3-5-9-20)10-11-23(18)37-24-12-13-34-29-25(24)26(27(43-29)28(33)38)36(31(37)40)19-7-6-14-35(16-19)30(39)22(32)17-41-2/h3-5,8-13,15,19,22H,6-7,14,16-17,32H2,1-2H3,(H2,33,38)/t19-,22-/m1/s1.

What are the key properties of 5-[(3R)-1-[(2R)-2-amino-3-methoxypropanoyl]piperidin-3-yl]-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?

5-[(3R)-1-[(2R)-2-amino-3-methoxypropanoyl]piperidin-3-yl]-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 600.70 g/mol, XLogP of 4.54, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3R)-1-[(2R)-2-amino-3-methoxypropanoyl]piperidin-3-yl]-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 140812208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).