bis(tert-butyl-[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-hydroxysulfanium);(2S)-1-[(2S)-3-hydroxy-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S,3R)-3-methoxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide

C125H176N28O19S7+2 — CID 160950323

About bis(tert-butyl-[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-hydroxysulfanium);(2S)-1-[(2S)-3-hydroxy-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S,3R)-3-methoxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide

bis(tert-butyl-[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-hydroxysulfanium);(2S)-1-[(2S)-3-hydroxy-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S,3R)-3-methoxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide (PubChem CID 160950323) has the molecular formula C125H176N28O19S7+2 and a molecular weight of 2599.43 g/mol. Its IUPAC name is bis(tert-butyl-[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-hydroxysulfanium);(2S)-1-[(2S)-3-hydroxy-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S,3R)-3-methoxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: bis(tert-butyl-[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-hydroxysulfanium);(2S)-1-[(2S)-3-hydroxy-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S,3R)-3-methoxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide
• PubChem CID: 160950323
• Molecular Formula: C125H176N28O19S7+2
• Molecular Weight: 2599.43 g/mol
• Exact Mass: 2597.17
• IUPAC Name: bis(tert-butyl-[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-hydroxysulfanium);(2S)-1-[(2S)-3-hydroxy-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S,3R)-3-methoxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide
• SMILES: CC[C@H](NC(=O)[C@H](C)NC)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)Nc1sc([S+](O)C(C)(C)C)nc1-c1ccccc1)C1CCCCC1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1sc([S+](O)C(C)(C)C)nc1-c1ccccc1)C1CCCCC1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1)C(C)(C)O.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1)[C@@H](C)OC
• InChI: InChI=1S/2C30H43N5O4S2.2C22H30N6O4S.C21H28N6O3S/c2*1-19(31-5)25(36)32-24(21-15-10-7-11-16-21)28(38)35-18-12-17-22(35)26(37)34-27-23(20-13-8-6-9-14-20)33-29(40-27)41(39)30(2,3)4;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;1-13(23-3)19(29)24-17(14(2)32-4)22(31)28-12-8-11-16(28)20(30)25-21-18(26-27-33-21)15-9-6-5-7-10-15;1-4-15(23-18(28)13(2)22-3)21(30)27-12-8-11-16(27)19(29)24-20-17(25-26-31-20)14-9-6-5-7-10-14/h2*6,8-9,13-14,19,21-22,24,31,39H,7,10-12,15-18H2,1-5H3,(H-,32,34,36,37);5-7,9-10,13,15,17,23,32H,8,11-12H2,1-4H3,(H,24,29)(H,25,30);5-7,9-10,13-14,16-17,23H,8,11-12H2,1-4H3,(H,24,29)(H,25,30);5-7,9-10,13,15-16,22H,4,8,11-12H2,1-3H3,(H,23,28)(H,24,29)/p+2/t2*19-,22-,24-,41?;13-,15-,17+;13-,14+,16-,17-;13-,15-,16-/m00000/s1
• InChIKey: SVRBDBXDEVMCFU-XQWJCVPUSA-P
• XLogP: 13.22
• TPSA: 625.74 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 37
• Rotatable Bonds: 43
• Heavy Atoms: 179
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2599.43
LogP ≤ 5	13.22
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(tert-butyl-[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-hydroxysulfanium);(2S)-1-[(2S)-3-hydroxy-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S,3R)-3-methoxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide?

The IUPAC name of bis(tert-butyl-[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-hydroxysulfanium);(2S)-1-[(2S)-3-hydroxy-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S,3R)-3-methoxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide (CID 160950323) is bis(tert-butyl-[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-hydroxysulfanium);(2S)-1-[(2S)-3-hydroxy-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S,3R)-3-methoxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide.

What is the SMILES notation for bis(tert-butyl-[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-hydroxysulfanium);(2S)-1-[(2S)-3-hydroxy-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S,3R)-3-methoxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide?

The canonical SMILES for bis(tert-butyl-[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-hydroxysulfanium);(2S)-1-[(2S)-3-hydroxy-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S,3R)-3-methoxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide is CC[C@H](NC(=O)[C@H](C)NC)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)Nc1sc([S+](O)C(C)(C)C)nc1-c1ccccc1)C1CCCCC1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1sc([S+](O)C(C)(C)C)nc1-c1ccccc1)C1CCCCC1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1)C(C)(C)O.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1)[C@@H](C)OC.

What is the InChIKey of bis(tert-butyl-[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-hydroxysulfanium);(2S)-1-[(2S)-3-hydroxy-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S,3R)-3-methoxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide?

The InChIKey is SVRBDBXDEVMCFU-XQWJCVPUSA-P. The full InChI is InChI=1S/2C30H43N5O4S2.2C22H30N6O4S.C21H28N6O3S/c2*1-19(31-5)25(36)32-24(21-15-10-7-11-16-21)28(38)35-18-12-17-22(35)26(37)34-27-23(20-13-8-6-9-14-20)33-29(40-27)41(39)30(2,3)4;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;1-13(23-3)19(29)24-17(14(2)32-4)22(31)28-12-8-11-16(28)20(30)25-21-18(26-27-33-21)15-9-6-5-7-10-15;1-4-15(23-18(28)13(2)22-3)21(30)27-12-8-11-16(27)19(29)24-20-17(25-26-31-20)14-9-6-5-7-10-14/h2*6,8-9,13-14,19,21-22,24,31,39H,7,10-12,15-18H2,1-5H3,(H-,32,34,36,37);5-7,9-10,13,15,17,23,32H,8,11-12H2,1-4H3,(H,24,29)(H,25,30);5-7,9-10,13-14,16-17,23H,8,11-12H2,1-4H3,(H,24,29)(H,25,30);5-7,9-10,13,15-16,22H,4,8,11-12H2,1-3H3,(H,23,28)(H,24,29)/p+2/t2*19-,22-,24-,41?;13-,15-,17+;13-,14+,16-,17-;13-,15-,16-/m00000/s1.

What are the key properties of bis(tert-butyl-[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-hydroxysulfanium);(2S)-1-[(2S)-3-hydroxy-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S,3R)-3-methoxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide?

bis(tert-butyl-[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-hydroxysulfanium);(2S)-1-[(2S)-3-hydroxy-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S,3R)-3-methoxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide has a molecular weight of 2599.43 g/mol, XLogP of 13.22, 43 rotatable bonds, 18 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for bis(tert-butyl-[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-hydroxysulfanium);(2S)-1-[(2S)-3-hydroxy-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S,3R)-3-methoxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 160950323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).