(2R)-3-[[2-[(2-chloro-6-methoxycarbonylphenyl)sulfamoyl]-5-ethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]sulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C23H27ClN6O9S2 — CID 10579872

About (2R)-3-[[2-[(2-chloro-6-methoxycarbonylphenyl)sulfamoyl]-5-ethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]sulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

(2R)-3-[[2-[(2-chloro-6-methoxycarbonylphenyl)sulfamoyl]-5-ethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]sulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 10579872) has the molecular formula C23H27ClN6O9S2 and a molecular weight of 631.09 g/mol. Its IUPAC name is (2R)-3-[[2-[(2-chloro-6-methoxycarbonylphenyl)sulfamoyl]-5-ethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]sulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

• Compound Name: (2R)-3-[[2-[(2-chloro-6-methoxycarbonylphenyl)sulfamoyl]-5-ethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]sulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• PubChem CID: 10579872
• Molecular Formula: C23H27ClN6O9S2
• Molecular Weight: 631.09 g/mol
• Exact Mass: 630.10
• IUPAC Name: (2R)-3-[[2-[(2-chloro-6-methoxycarbonylphenyl)sulfamoyl]-5-ethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]sulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• SMILES: CCOc1nc(SC[C@H](NC(=O)OC(C)(C)C)C(=O)O)cc2nc(S(=O)(=O)Nc3c(Cl)cccc3C(=O)OC)nn12
• InChI: InChI=1S/C23H27ClN6O9S2/c1-6-38-21-27-16(40-11-14(18(31)32)25-22(34)39-23(2,3)4)10-15-26-20(28-30(15)21)41(35,36)29-17-12(19(33)37-5)8-7-9-13(17)24/h7-10,14,29H,6,11H2,1-5H3,(H,25,34)(H,31,32)/t14-/m0/s1
• InChIKey: NPIKMPJKYPNUCY-AWEZNQCLSA-N
• XLogP: 2.83
• TPSA: 200.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.09
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[[2-[(2-chloro-6-methoxycarbonylphenyl)sulfamoyl]-5-ethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]sulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The IUPAC name of (2R)-3-[[2-[(2-chloro-6-methoxycarbonylphenyl)sulfamoyl]-5-ethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]sulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 10579872) is (2R)-3-[[2-[(2-chloro-6-methoxycarbonylphenyl)sulfamoyl]-5-ethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]sulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

What is the SMILES notation for (2R)-3-[[2-[(2-chloro-6-methoxycarbonylphenyl)sulfamoyl]-5-ethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]sulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The canonical SMILES for (2R)-3-[[2-[(2-chloro-6-methoxycarbonylphenyl)sulfamoyl]-5-ethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]sulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CCOc1nc(SC[C@H](NC(=O)OC(C)(C)C)C(=O)O)cc2nc(S(=O)(=O)Nc3c(Cl)cccc3C(=O)OC)nn12.

What is the InChIKey of (2R)-3-[[2-[(2-chloro-6-methoxycarbonylphenyl)sulfamoyl]-5-ethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]sulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The InChIKey is NPIKMPJKYPNUCY-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H27ClN6O9S2/c1-6-38-21-27-16(40-11-14(18(31)32)25-22(34)39-23(2,3)4)10-15-26-20(28-30(15)21)41(35,36)29-17-12(19(33)37-5)8-7-9-13(17)24/h7-10,14,29H,6,11H2,1-5H3,(H,25,34)(H,31,32)/t14-/m0/s1.

What are the key properties of (2R)-3-[[2-[(2-chloro-6-methoxycarbonylphenyl)sulfamoyl]-5-ethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]sulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

(2R)-3-[[2-[(2-chloro-6-methoxycarbonylphenyl)sulfamoyl]-5-ethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]sulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 631.09 g/mol, XLogP of 2.83, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-[[2-[(2-chloro-6-methoxycarbonylphenyl)sulfamoyl]-5-ethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]sulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 10579872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).