(2S)-N-(5-chloro-3-phenylthiophen-2-yl)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[2-(cyclopropylmethylamino)propanoylamino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2R)-1-[(2R)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2R)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-sulfanylbutanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide

C125H169ClN28O15S6 — CID 157128001

About (2S)-N-(5-chloro-3-phenylthiophen-2-yl)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[2-(cyclopropylmethylamino)propanoylamino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2R)-1-[(2R)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2R)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-sulfanylbutanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide

(2S)-N-(5-chloro-3-phenylthiophen-2-yl)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[2-(cyclopropylmethylamino)propanoylamino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2R)-1-[(2R)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2R)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-sulfanylbutanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide (PubChem CID 157128001) has the molecular formula C125H169ClN28O15S6 and a molecular weight of 2531.76 g/mol. Its IUPAC name is (2S)-N-(5-chloro-3-phenylthiophen-2-yl)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[2-(cyclopropylmethylamino)propanoylamino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2R)-1-[(2R)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2R)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-sulfanylbutanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-(5-chloro-3-phenylthiophen-2-yl)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[2-(cyclopropylmethylamino)propanoylamino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2R)-1-[(2R)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2R)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-sulfanylbutanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide
• PubChem CID: 157128001
• Molecular Formula: C125H169ClN28O15S6
• Molecular Weight: 2531.76 g/mol
• Exact Mass: 2529.13
• IUPAC Name: (2S)-N-(5-chloro-3-phenylthiophen-2-yl)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[2-(cyclopropylmethylamino)propanoylamino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2R)-1-[(2R)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2R)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-sulfanylbutanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide
• SMILES: CC(NCC1CC1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1)C1CCCCC1.CN[C@@H](C)C(=O)N[C@@H](C(=O)N1CCC[C@@H]1C(=O)Nc1snnc1-c1ccccc1)C1CCCCC1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1sc(Cl)cc1-c1ccccc1)C1CCCCC1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1)C(C)(C)C.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1)C(C)(C)S
• InChI: InChI=1S/C28H38N6O3S.C27H35ClN4O3S.C25H34N6O3S.C23H32N6O3S.C22H30N6O3S2/c1-18(29-17-19-14-15-19)25(35)30-24(21-11-6-3-7-12-21)28(37)34-16-8-13-22(34)26(36)31-27-23(32-33-38-27)20-9-4-2-5-10-20;1-17(29-2)24(33)30-23(19-12-7-4-8-13-19)27(35)32-15-9-14-21(32)25(34)31-26-20(16-22(28)36-26)18-10-5-3-6-11-18;1-16(26-2)22(32)27-21(18-12-7-4-8-13-18)25(34)31-15-9-14-19(31)23(33)28-24-20(29-30-35-24)17-10-5-3-6-11-17;1-14(24-5)19(30)25-18(23(2,3)4)22(32)29-13-9-12-16(29)20(31)26-21-17(27-28-33-21)15-10-7-6-8-11-15;1-13(23-4)18(29)24-17(22(2,3)32)21(31)28-12-8-11-15(28)19(30)25-20-16(26-27-33-20)14-9-6-5-7-10-14/h2,4-5,9-10,18-19,21-22,24,29H,3,6-8,11-17H2,1H3,(H,30,35)(H,31,36);3,5-6,10-11,16-17,19,21,23,29H,4,7-9,12-15H2,1-2H3,(H,30,33)(H,31,34);3,5-6,10-11,16,18-19,21,26H,4,7-9,12-15H2,1-2H3,(H,27,32)(H,28,33);6-8,10-11,14,16,18,24H,9,12-13H2,1-5H3,(H,25,30)(H,26,31);5-7,9-10,13,15,17,23,32H,8,11-12H2,1-4H3,(H,24,29)(H,25,30)/t18?,22-,24-;17-,21-,23-;16-,19+,21+;14-,16-,18+;13-,15-,17+/m00000/s1
• InChIKey: AISPGWBAOMSGOX-HRUGWMFWSA-N
• XLogP: 15.28
• TPSA: 555.82 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 34
• Rotatable Bonds: 41
• Heavy Atoms: 175
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2531.76
LogP ≤ 5	15.28
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(5-chloro-3-phenylthiophen-2-yl)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[2-(cyclopropylmethylamino)propanoylamino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2R)-1-[(2R)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2R)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-sulfanylbutanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-(5-chloro-3-phenylthiophen-2-yl)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[2-(cyclopropylmethylamino)propanoylamino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2R)-1-[(2R)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2R)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-sulfanylbutanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide (CID 157128001) is (2S)-N-(5-chloro-3-phenylthiophen-2-yl)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[2-(cyclopropylmethylamino)propanoylamino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2R)-1-[(2R)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2R)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-sulfanylbutanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-(5-chloro-3-phenylthiophen-2-yl)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[2-(cyclopropylmethylamino)propanoylamino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2R)-1-[(2R)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2R)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-sulfanylbutanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-(5-chloro-3-phenylthiophen-2-yl)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[2-(cyclopropylmethylamino)propanoylamino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2R)-1-[(2R)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2R)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-sulfanylbutanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide is CC(NCC1CC1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1)C1CCCCC1.CN[C@@H](C)C(=O)N[C@@H](C(=O)N1CCC[C@@H]1C(=O)Nc1snnc1-c1ccccc1)C1CCCCC1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1sc(Cl)cc1-c1ccccc1)C1CCCCC1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1)C(C)(C)C.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1)C(C)(C)S.

What is the InChIKey of (2S)-N-(5-chloro-3-phenylthiophen-2-yl)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[2-(cyclopropylmethylamino)propanoylamino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2R)-1-[(2R)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2R)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-sulfanylbutanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide?

The InChIKey is AISPGWBAOMSGOX-HRUGWMFWSA-N. The full InChI is InChI=1S/C28H38N6O3S.C27H35ClN4O3S.C25H34N6O3S.C23H32N6O3S.C22H30N6O3S2/c1-18(29-17-19-14-15-19)25(35)30-24(21-11-6-3-7-12-21)28(37)34-16-8-13-22(34)26(36)31-27-23(32-33-38-27)20-9-4-2-5-10-20;1-17(29-2)24(33)30-23(19-12-7-4-8-13-19)27(35)32-15-9-14-21(32)25(34)31-26-20(16-22(28)36-26)18-10-5-3-6-11-18;1-16(26-2)22(32)27-21(18-12-7-4-8-13-18)25(34)31-15-9-14-19(31)23(33)28-24-20(29-30-35-24)17-10-5-3-6-11-17;1-14(24-5)19(30)25-18(23(2,3)4)22(32)29-13-9-12-16(29)20(31)26-21-17(27-28-33-21)15-10-7-6-8-11-15;1-13(23-4)18(29)24-17(22(2,3)32)21(31)28-12-8-11-15(28)19(30)25-20-16(26-27-33-20)14-9-6-5-7-10-14/h2,4-5,9-10,18-19,21-22,24,29H,3,6-8,11-17H2,1H3,(H,30,35)(H,31,36);3,5-6,10-11,16-17,19,21,23,29H,4,7-9,12-15H2,1-2H3,(H,30,33)(H,31,34);3,5-6,10-11,16,18-19,21,26H,4,7-9,12-15H2,1-2H3,(H,27,32)(H,28,33);6-8,10-11,14,16,18,24H,9,12-13H2,1-5H3,(H,25,30)(H,26,31);5-7,9-10,13,15,17,23,32H,8,11-12H2,1-4H3,(H,24,29)(H,25,30)/t18?,22-,24-;17-,21-,23-;16-,19+,21+;14-,16-,18+;13-,15-,17+/m00000/s1.

What are the key properties of (2S)-N-(5-chloro-3-phenylthiophen-2-yl)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[2-(cyclopropylmethylamino)propanoylamino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2R)-1-[(2R)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2R)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-sulfanylbutanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide?

(2S)-N-(5-chloro-3-phenylthiophen-2-yl)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[2-(cyclopropylmethylamino)propanoylamino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2R)-1-[(2R)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2R)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-sulfanylbutanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide has a molecular weight of 2531.76 g/mol, XLogP of 15.28, 41 rotatable bonds, 16 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(5-chloro-3-phenylthiophen-2-yl)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[2-(cyclopropylmethylamino)propanoylamino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2R)-1-[(2R)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2R)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-sulfanylbutanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 157128001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).