(2S)-1-[(2S)-2-cyclohexyl-2-[2-(2-hydroxyethylamino)propanoylamino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[2-(2-fluorophenyl)pyrazol-3-yl]pyrrolidine-2-carboxamide;(2S)-N-[(2S,3S)-1-[(2S)-2-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]-2-(methylamino)propanamide;(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-piperidin-4-ylacetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-thiophen-3-ylacetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide

C126H163F2N29O15S5 — CID 161187640

About (2S)-1-[(2S)-2-cyclohexyl-2-[2-(2-hydroxyethylamino)propanoylamino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[2-(2-fluorophenyl)pyrazol-3-yl]pyrrolidine-2-carboxamide;(2S)-N-[(2S,3S)-1-[(2S)-2-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]-2-(methylamino)propanamide;(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-piperidin-4-ylacetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-thiophen-3-ylacetyl]-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-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[2-(2-fluorophenyl)pyrazol-3-yl]pyrrolidine-2-carboxamide;(2S)-N-[(2S,3S)-1-[(2S)-2-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]-2-(methylamino)propanamide;(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-piperidin-4-ylacetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-thiophen-3-ylacetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide (PubChem CID 161187640) has the molecular formula C126H163F2N29O15S5 and a molecular weight of 2522.21 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-cyclohexyl-2-[2-(2-hydroxyethylamino)propanoylamino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[2-(2-fluorophenyl)pyrazol-3-yl]pyrrolidine-2-carboxamide;(2S)-N-[(2S,3S)-1-[(2S)-2-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]-2-(methylamino)propanamide;(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-piperidin-4-ylacetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-thiophen-3-ylacetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-cyclohexyl-2-[2-(2-hydroxyethylamino)propanoylamino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[2-(2-fluorophenyl)pyrazol-3-yl]pyrrolidine-2-carboxamide;(2S)-N-[(2S,3S)-1-[(2S)-2-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]-2-(methylamino)propanamide;(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-piperidin-4-ylacetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-thiophen-3-ylacetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide
• PubChem CID: 161187640
• Molecular Formula: C126H163F2N29O15S5
• Molecular Weight: 2522.21 g/mol
• Exact Mass: 2520.15
• IUPAC Name: (2S)-1-[(2S)-2-cyclohexyl-2-[2-(2-hydroxyethylamino)propanoylamino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[2-(2-fluorophenyl)pyrazol-3-yl]pyrrolidine-2-carboxamide;(2S)-N-[(2S,3S)-1-[(2S)-2-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]-2-(methylamino)propanamide;(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-piperidin-4-ylacetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-thiophen-3-ylacetyl]-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.CC[C@H](C)[C@H](NC(=O)[C@H](C)NC)C(=O)N1CCC[C@H]1c1nc(-c2ccc(F)c3ccccc23)cs1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccnn1-c1ccccc1F)C1CCCCC1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1)C1CCNCC1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1)c1ccsc1
• InChI: InChI=1S/C27H33FN4O2S.C26H35FN6O3.C26H36N6O4S.C24H33N7O3S.C23H26N6O3S2/c1-5-16(2)24(31-25(33)17(3)29-4)27(34)32-14-8-11-23(32)26-30-22(15-35-26)20-12-13-21(28)19-10-7-6-9-18(19)20;1-17(28-2)24(34)31-23(18-9-4-3-5-10-18)26(36)32-16-8-13-21(32)25(35)30-22-14-15-29-33(22)20-12-7-6-11-19(20)27;1-17(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(25-2)21(32)27-20(17-10-12-26-13-11-17)24(34)31-14-6-9-18(31)22(33)28-23-19(29-30-35-23)16-7-4-3-5-8-16;1-14(24-2)20(30)25-19(16-10-12-33-13-16)23(32)29-11-6-9-17(29)21(31)26-22-18(27-28-34-22)15-7-4-3-5-8-15/h6-7,9-10,12-13,15-17,23-24,29H,5,8,11,14H2,1-4H3,(H,31,33);6-7,11-12,14-15,17-18,21,23,28H,3-5,8-10,13,16H2,1-2H3,(H,30,35)(H,31,34);2,4-5,9-10,17,19-20,22,27,33H,3,6-8,11-16H2,1H3,(H,28,34)(H,29,35);3-5,7-8,15,17-18,20,25-26H,6,9-14H2,1-2H3,(H,27,32)(H,28,33);3-5,7-8,10,12-14,17,19,24H,6,9,11H2,1-2H3,(H,25,30)(H,26,31)/t16-,17-,23-,24-;17-,21-,23-;17?,20-,22-;15-,18-,20-;14-,17-,19-/m00000/s1
• InChIKey: UTHIHCWLJKBUGI-KJMXSLRNSA-N
• XLogP: 13.58
• TPSA: 563.91 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 35
• Rotatable Bonds: 42
• Heavy Atoms: 177
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2522.21
LogP ≤ 5	13.58
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	35

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-cyclohexyl-2-[2-(2-hydroxyethylamino)propanoylamino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[2-(2-fluorophenyl)pyrazol-3-yl]pyrrolidine-2-carboxamide;(2S)-N-[(2S,3S)-1-[(2S)-2-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]-2-(methylamino)propanamide;(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-piperidin-4-ylacetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-thiophen-3-ylacetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2S)-2-cyclohexyl-2-[2-(2-hydroxyethylamino)propanoylamino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[2-(2-fluorophenyl)pyrazol-3-yl]pyrrolidine-2-carboxamide;(2S)-N-[(2S,3S)-1-[(2S)-2-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]-2-(methylamino)propanamide;(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-piperidin-4-ylacetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-thiophen-3-ylacetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide (CID 161187640) is (2S)-1-[(2S)-2-cyclohexyl-2-[2-(2-hydroxyethylamino)propanoylamino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[2-(2-fluorophenyl)pyrazol-3-yl]pyrrolidine-2-carboxamide;(2S)-N-[(2S,3S)-1-[(2S)-2-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]-2-(methylamino)propanamide;(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-piperidin-4-ylacetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-thiophen-3-ylacetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2S)-2-cyclohexyl-2-[2-(2-hydroxyethylamino)propanoylamino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[2-(2-fluorophenyl)pyrazol-3-yl]pyrrolidine-2-carboxamide;(2S)-N-[(2S,3S)-1-[(2S)-2-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]-2-(methylamino)propanamide;(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-piperidin-4-ylacetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-thiophen-3-ylacetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2S)-2-cyclohexyl-2-[2-(2-hydroxyethylamino)propanoylamino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[2-(2-fluorophenyl)pyrazol-3-yl]pyrrolidine-2-carboxamide;(2S)-N-[(2S,3S)-1-[(2S)-2-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]-2-(methylamino)propanamide;(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-piperidin-4-ylacetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-thiophen-3-ylacetyl]-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.CC[C@H](C)[C@H](NC(=O)[C@H](C)NC)C(=O)N1CCC[C@H]1c1nc(-c2ccc(F)c3ccccc23)cs1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccnn1-c1ccccc1F)C1CCCCC1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1)C1CCNCC1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1)c1ccsc1.

What is the InChIKey of (2S)-1-[(2S)-2-cyclohexyl-2-[2-(2-hydroxyethylamino)propanoylamino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[2-(2-fluorophenyl)pyrazol-3-yl]pyrrolidine-2-carboxamide;(2S)-N-[(2S,3S)-1-[(2S)-2-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]-2-(methylamino)propanamide;(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-piperidin-4-ylacetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-thiophen-3-ylacetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide?

The InChIKey is UTHIHCWLJKBUGI-KJMXSLRNSA-N. The full InChI is InChI=1S/C27H33FN4O2S.C26H35FN6O3.C26H36N6O4S.C24H33N7O3S.C23H26N6O3S2/c1-5-16(2)24(31-25(33)17(3)29-4)27(34)32-14-8-11-23(32)26-30-22(15-35-26)20-12-13-21(28)19-10-7-6-9-18(19)20;1-17(28-2)24(34)31-23(18-9-4-3-5-10-18)26(36)32-16-8-13-21(32)25(35)30-22-14-15-29-33(22)20-12-7-6-11-19(20)27;1-17(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(25-2)21(32)27-20(17-10-12-26-13-11-17)24(34)31-14-6-9-18(31)22(33)28-23-19(29-30-35-23)16-7-4-3-5-8-16;1-14(24-2)20(30)25-19(16-10-12-33-13-16)23(32)29-11-6-9-17(29)21(31)26-22-18(27-28-34-22)15-7-4-3-5-8-15/h6-7,9-10,12-13,15-17,23-24,29H,5,8,11,14H2,1-4H3,(H,31,33);6-7,11-12,14-15,17-18,21,23,28H,3-5,8-10,13,16H2,1-2H3,(H,30,35)(H,31,34);2,4-5,9-10,17,19-20,22,27,33H,3,6-8,11-16H2,1H3,(H,28,34)(H,29,35);3-5,7-8,15,17-18,20,25-26H,6,9-14H2,1-2H3,(H,27,32)(H,28,33);3-5,7-8,10,12-14,17,19,24H,6,9,11H2,1-2H3,(H,25,30)(H,26,31)/t16-,17-,23-,24-;17-,21-,23-;17?,20-,22-;15-,18-,20-;14-,17-,19-/m00000/s1.

What are the key properties of (2S)-1-[(2S)-2-cyclohexyl-2-[2-(2-hydroxyethylamino)propanoylamino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[2-(2-fluorophenyl)pyrazol-3-yl]pyrrolidine-2-carboxamide;(2S)-N-[(2S,3S)-1-[(2S)-2-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]-2-(methylamino)propanamide;(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-piperidin-4-ylacetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-thiophen-3-ylacetyl]-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-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[2-(2-fluorophenyl)pyrazol-3-yl]pyrrolidine-2-carboxamide;(2S)-N-[(2S,3S)-1-[(2S)-2-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]-2-(methylamino)propanamide;(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-piperidin-4-ylacetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-thiophen-3-ylacetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide has a molecular weight of 2522.21 g/mol, XLogP of 13.58, 42 rotatable bonds, 16 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-cyclohexyl-2-[2-(2-hydroxyethylamino)propanoylamino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[2-(2-fluorophenyl)pyrazol-3-yl]pyrrolidine-2-carboxamide;(2S)-N-[(2S,3S)-1-[(2S)-2-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]-2-(methylamino)propanamide;(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-piperidin-4-ylacetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-thiophen-3-ylacetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 161187640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).