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

C107H150N18O15S6+2 — CID 157368164

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

bis(tert-butyl-[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-hydroxysulfanium);(2S)-1-[(2S)-3-hydroxy-3-methyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide (PubChem CID 157368164) has the molecular formula C107H150N18O15S6+2 and a molecular weight of 2120.89 g/mol. Its IUPAC name is bis(tert-butyl-[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-hydroxysulfanium);(2S)-1-[(2S)-3-hydroxy-3-methyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: bis(tert-butyl-[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-hydroxysulfanium);(2S)-1-[(2S)-3-hydroxy-3-methyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide
• PubChem CID: 157368164
• Molecular Formula: C107H150N18O15S6+2
• Molecular Weight: 2120.89 g/mol
• Exact Mass: 2118.98
• IUPAC Name: bis(tert-butyl-[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-hydroxysulfanium);(2S)-1-[(2S)-3-hydroxy-3-methyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide
• SMILES: CC[C@@H](C)C(=O)N[C@@H](CC)C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1.CC[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.CC[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.CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1)C(C)(C)O
• InChI: InChI=1S/2C31H44N4O4S2.C23H31N5O4S.C22H29N5O3S/c2*1-6-20(2)26(36)32-25(22-16-11-8-12-17-22)29(38)35-19-13-18-23(35)27(37)34-28-24(21-14-9-7-10-15-21)33-30(40-28)41(39)31(3,4)5;1-5-14(2)19(29)24-18(23(3,4)32)22(31)28-13-9-12-16(28)20(30)25-21-17(26-27-33-21)15-10-7-6-8-11-15;1-4-14(3)19(28)23-16(5-2)22(30)27-13-9-12-17(27)20(29)24-21-18(25-26-31-21)15-10-7-6-8-11-15/h2*7,9-10,14-15,20,22-23,25,39H,6,8,11-13,16-19H2,1-5H3,(H-,32,34,36,37);6-8,10-11,14,16,18,32H,5,9,12-13H2,1-4H3,(H,24,29)(H,25,30);6-8,10-11,14,16-17H,4-5,9,12-13H2,1-3H3,(H,23,28)(H,24,29)/p+2/t2*20-,23+,25+,41?;14-,16+,18-;14-,16+,17+/m1111/s1
• InChIKey: BJKYUCQZORFTNN-YBELCTSESA-P
• XLogP: 17.71
• TPSA: 452.07 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 25
• Rotatable Bonds: 34
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2120.89
LogP ≤ 5	17.71
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	25

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-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-hydroxysulfanium);(2S)-1-[(2S)-3-hydroxy-3-methyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide?

The IUPAC name of bis(tert-butyl-[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-hydroxysulfanium);(2S)-1-[(2S)-3-hydroxy-3-methyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide (CID 157368164) is bis(tert-butyl-[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-hydroxysulfanium);(2S)-1-[(2S)-3-hydroxy-3-methyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[[(2R)-2-methylbutanoyl]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-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-hydroxysulfanium);(2S)-1-[(2S)-3-hydroxy-3-methyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide?

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

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

The InChIKey is BJKYUCQZORFTNN-YBELCTSESA-P. The full InChI is InChI=1S/2C31H44N4O4S2.C23H31N5O4S.C22H29N5O3S/c2*1-6-20(2)26(36)32-25(22-16-11-8-12-17-22)29(38)35-19-13-18-23(35)27(37)34-28-24(21-14-9-7-10-15-21)33-30(40-28)41(39)31(3,4)5;1-5-14(2)19(29)24-18(23(3,4)32)22(31)28-13-9-12-16(28)20(30)25-21-17(26-27-33-21)15-10-7-6-8-11-15;1-4-14(3)19(28)23-16(5-2)22(30)27-13-9-12-17(27)20(29)24-21-18(25-26-31-21)15-10-7-6-8-11-15/h2*7,9-10,14-15,20,22-23,25,39H,6,8,11-13,16-19H2,1-5H3,(H-,32,34,36,37);6-8,10-11,14,16,18,32H,5,9,12-13H2,1-4H3,(H,24,29)(H,25,30);6-8,10-11,14,16-17H,4-5,9,12-13H2,1-3H3,(H,23,28)(H,24,29)/p+2/t2*20-,23+,25+,41?;14-,16+,18-;14-,16+,17+/m1111/s1.

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

bis(tert-butyl-[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-hydroxysulfanium);(2S)-1-[(2S)-3-hydroxy-3-methyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide has a molecular weight of 2120.89 g/mol, XLogP of 17.71, 34 rotatable bonds, 11 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for bis(tert-butyl-[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-hydroxysulfanium);(2S)-1-[(2S)-3-hydroxy-3-methyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 157368164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).