(2S)-1-[(2S)-2-(2-chlorophenyl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[2-(2-hydroxyethylamino)propanoylamino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-methylsulfanylpropanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide

C94H121ClN24O13S5 — CID 159139272

About (2S)-1-[(2S)-2-(2-chlorophenyl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[2-(2-hydroxyethylamino)propanoylamino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-methylsulfanylpropanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-(2-chlorophenyl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[2-(2-hydroxyethylamino)propanoylamino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-methylsulfanylpropanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide (PubChem CID 159139272) has the molecular formula C94H121ClN24O13S5 and a molecular weight of 1990.94 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-(2-chlorophenyl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[2-(2-hydroxyethylamino)propanoylamino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-methylsulfanylpropanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-(2-chlorophenyl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[2-(2-hydroxyethylamino)propanoylamino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-methylsulfanylpropanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide
• PubChem CID: 159139272
• Molecular Formula: C94H121ClN24O13S5
• Molecular Weight: 1990.94 g/mol
• Exact Mass: 1988.78
• IUPAC Name: (2S)-1-[(2S)-2-(2-chlorophenyl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[2-(2-hydroxyethylamino)propanoylamino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-methylsulfanylpropanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide
• SMILES: CC(NCCO)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1)C1CCCCC1.CN[C@@H](C)C(=O)N[C@@H](CSC)C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1)C(C)C.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1)c1ccccc1Cl
• InChI: InChI=1S/C26H36N6O4S.C25H27ClN6O3S.C22H30N6O3S.C21H28N6O3S2/c1-17(27-14-16-33)23(34)28-22(19-11-6-3-7-12-19)26(36)32-15-8-13-20(32)24(35)29-25-21(30-31-37-25)18-9-4-2-5-10-18;1-15(27-2)22(33)28-21(17-11-6-7-12-18(17)26)25(35)32-14-8-13-19(32)23(34)29-24-20(30-31-36-24)16-9-4-3-5-10-16;1-13(2)17(24-19(29)14(3)23-4)22(31)28-12-8-11-16(28)20(30)25-21-18(26-27-32-21)15-9-6-5-7-10-15;1-13(22-2)18(28)23-15(12-31-3)21(30)27-11-7-10-16(27)19(29)24-20-17(25-26-32-20)14-8-5-4-6-9-14/h2,4-5,9-10,17,19-20,22,27,33H,3,6-8,11-16H2,1H3,(H,28,34)(H,29,35);3-7,9-12,15,19,21,27H,8,13-14H2,1-2H3,(H,28,33)(H,29,34);5-7,9-10,13-14,16-17,23H,8,11-12H2,1-4H3,(H,24,29)(H,25,30);4-6,8-9,13,15-16,22H,7,10-12H2,1-3H3,(H,23,28)(H,24,29)/t17?,20-,22-;15-,19-,21-;14-,16-,17-;13-,15-,16-/m0000/s1
• InChIKey: KHWWJRINJDELFE-VUDVVSPTSA-N
• XLogP: 8.90
• TPSA: 485.51 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 30
• Rotatable Bonds: 35
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1990.94
LogP ≤ 5	8.90
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	30

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-(2-chlorophenyl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[2-(2-hydroxyethylamino)propanoylamino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-methylsulfanylpropanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2S)-2-(2-chlorophenyl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[2-(2-hydroxyethylamino)propanoylamino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-methylsulfanylpropanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide (CID 159139272) is (2S)-1-[(2S)-2-(2-chlorophenyl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[2-(2-hydroxyethylamino)propanoylamino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-methylsulfanylpropanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2S)-2-(2-chlorophenyl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[2-(2-hydroxyethylamino)propanoylamino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-methylsulfanylpropanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2S)-2-(2-chlorophenyl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[2-(2-hydroxyethylamino)propanoylamino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-methylsulfanylpropanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide is CC(NCCO)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1)C1CCCCC1.CN[C@@H](C)C(=O)N[C@@H](CSC)C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1)C(C)C.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1)c1ccccc1Cl.

What is the InChIKey of (2S)-1-[(2S)-2-(2-chlorophenyl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[2-(2-hydroxyethylamino)propanoylamino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-methylsulfanylpropanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide?

The InChIKey is KHWWJRINJDELFE-VUDVVSPTSA-N. The full InChI is InChI=1S/C26H36N6O4S.C25H27ClN6O3S.C22H30N6O3S.C21H28N6O3S2/c1-17(27-14-16-33)23(34)28-22(19-11-6-3-7-12-19)26(36)32-15-8-13-20(32)24(35)29-25-21(30-31-37-25)18-9-4-2-5-10-18;1-15(27-2)22(33)28-21(17-11-6-7-12-18(17)26)25(35)32-14-8-13-19(32)23(34)29-24-20(30-31-36-24)16-9-4-3-5-10-16;1-13(2)17(24-19(29)14(3)23-4)22(31)28-12-8-11-16(28)20(30)25-21-18(26-27-32-21)15-9-6-5-7-10-15;1-13(22-2)18(28)23-15(12-31-3)21(30)27-11-7-10-16(27)19(29)24-20-17(25-26-32-20)14-8-5-4-6-9-14/h2,4-5,9-10,17,19-20,22,27,33H,3,6-8,11-16H2,1H3,(H,28,34)(H,29,35);3-7,9-12,15,19,21,27H,8,13-14H2,1-2H3,(H,28,33)(H,29,34);5-7,9-10,13-14,16-17,23H,8,11-12H2,1-4H3,(H,24,29)(H,25,30);4-6,8-9,13,15-16,22H,7,10-12H2,1-3H3,(H,23,28)(H,24,29)/t17?,20-,22-;15-,19-,21-;14-,16-,17-;13-,15-,16-/m0000/s1.

What are the key properties of (2S)-1-[(2S)-2-(2-chlorophenyl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[2-(2-hydroxyethylamino)propanoylamino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-methylsulfanylpropanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide?

(2S)-1-[(2S)-2-(2-chlorophenyl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[2-(2-hydroxyethylamino)propanoylamino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-methylsulfanylpropanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide has a molecular weight of 1990.94 g/mol, XLogP of 8.90, 35 rotatable bonds, 13 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-(2-chlorophenyl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[2-(2-hydroxyethylamino)propanoylamino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-methylsulfanylpropanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 159139272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).