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

C31H39ClN8O13S2 — CID 10748054

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

(2R)-5-[[(2R)-1-(2-carboxyethylamino)-3-[[2-[(2-chloro-6-methoxycarbonylphenyl)sulfamoyl]-5-ethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]sulfanyl]-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid (PubChem CID 10748054) has the molecular formula C31H39ClN8O13S2 and a molecular weight of 831.28 g/mol. Its IUPAC name is (2R)-5-[[(2R)-1-(2-carboxyethylamino)-3-[[2-[(2-chloro-6-methoxycarbonylphenyl)sulfamoyl]-5-ethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]sulfanyl]-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2R)-5-[[(2R)-1-(2-carboxyethylamino)-3-[[2-[(2-chloro-6-methoxycarbonylphenyl)sulfamoyl]-5-ethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]sulfanyl]-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
• PubChem CID: 10748054
• Molecular Formula: C31H39ClN8O13S2
• Molecular Weight: 831.28 g/mol
• Exact Mass: 830.18
• IUPAC Name: (2R)-5-[[(2R)-1-(2-carboxyethylamino)-3-[[2-[(2-chloro-6-methoxycarbonylphenyl)sulfamoyl]-5-ethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]sulfanyl]-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
• SMILES: CCOc1nc(SC[C@H](NC(=O)CC[C@@H](NC(=O)OC(C)(C)C)C(=O)O)C(=O)NCCC(=O)O)cc2nc(S(=O)(=O)Nc3c(Cl)cccc3C(=O)OC)nn12
• InChI: InChI=1S/C31H39ClN8O13S2/c1-6-52-29-37-22(14-20-36-28(38-40(20)29)55(49,50)39-24-16(27(47)51-5)8-7-9-17(24)32)54-15-19(25(44)33-13-12-23(42)43)34-21(41)11-10-18(26(45)46)35-30(48)53-31(2,3)4/h7-9,14,18-19,39H,6,10-13,15H2,1-5H3,(H,33,44)(H,34,41)(H,35,48)(H,42,43)(H,45,46)/t18-,19+/m1/s1
• InChIKey: RDSAUMZLRFSSIV-MOPGFXCFSA-N
• XLogP: 1.69
• TPSA: 295.91 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 19
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	831.28
LogP ≤ 5	1.69
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

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

The IUPAC name of (2R)-5-[[(2R)-1-(2-carboxyethylamino)-3-[[2-[(2-chloro-6-methoxycarbonylphenyl)sulfamoyl]-5-ethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]sulfanyl]-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid (CID 10748054) is (2R)-5-[[(2R)-1-(2-carboxyethylamino)-3-[[2-[(2-chloro-6-methoxycarbonylphenyl)sulfamoyl]-5-ethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]sulfanyl]-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid.

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

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

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

The InChIKey is RDSAUMZLRFSSIV-MOPGFXCFSA-N. The full InChI is InChI=1S/C31H39ClN8O13S2/c1-6-52-29-37-22(14-20-36-28(38-40(20)29)55(49,50)39-24-16(27(47)51-5)8-7-9-17(24)32)54-15-19(25(44)33-13-12-23(42)43)34-21(41)11-10-18(26(45)46)35-30(48)53-31(2,3)4/h7-9,14,18-19,39H,6,10-13,15H2,1-5H3,(H,33,44)(H,34,41)(H,35,48)(H,42,43)(H,45,46)/t18-,19+/m1/s1.

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

(2R)-5-[[(2R)-1-(2-carboxyethylamino)-3-[[2-[(2-chloro-6-methoxycarbonylphenyl)sulfamoyl]-5-ethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]sulfanyl]-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid has a molecular weight of 831.28 g/mol, XLogP of 1.69, 19 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-5-[[(2R)-1-(2-carboxyethylamino)-3-[[2-[(2-chloro-6-methoxycarbonylphenyl)sulfamoyl]-5-ethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]sulfanyl]-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid is sourced from PubChem (CID 10748054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).