(2S)-N-[2-amino-4-(3-chlorophenyl)-1,3-thiazol-5-yl]-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[(2-methyl-6-phenylhexanoyl)amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S,3R)-3-hydroxy-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S,3R)-3-methyl-2-[[(2R)-2-methylbutanoyl]amino]pentanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S,3S)-3-methyl-2-[[(2R)-2-methylbutanoyl]amino]pentanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide

C131H174ClN25O16S5 — CID 159839869

About (2S)-N-[2-amino-4-(3-chlorophenyl)-1,3-thiazol-5-yl]-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[(2-methyl-6-phenylhexanoyl)amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S,3R)-3-hydroxy-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S,3R)-3-methyl-2-[[(2R)-2-methylbutanoyl]amino]pentanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S,3S)-3-methyl-2-[[(2R)-2-methylbutanoyl]amino]pentanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide

(2S)-N-[2-amino-4-(3-chlorophenyl)-1,3-thiazol-5-yl]-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[(2-methyl-6-phenylhexanoyl)amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S,3R)-3-hydroxy-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S,3R)-3-methyl-2-[[(2R)-2-methylbutanoyl]amino]pentanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S,3S)-3-methyl-2-[[(2R)-2-methylbutanoyl]amino]pentanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide (PubChem CID 159839869) has the molecular formula C131H174ClN25O16S5 and a molecular weight of 2550.78 g/mol. Its IUPAC name is (2S)-N-[2-amino-4-(3-chlorophenyl)-1,3-thiazol-5-yl]-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[(2-methyl-6-phenylhexanoyl)amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S,3R)-3-hydroxy-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S,3R)-3-methyl-2-[[(2R)-2-methylbutanoyl]amino]pentanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S,3S)-3-methyl-2-[[(2R)-2-methylbutanoyl]amino]pentanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[2-amino-4-(3-chlorophenyl)-1,3-thiazol-5-yl]-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[(2-methyl-6-phenylhexanoyl)amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S,3R)-3-hydroxy-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S,3R)-3-methyl-2-[[(2R)-2-methylbutanoyl]amino]pentanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S,3S)-3-methyl-2-[[(2R)-2-methylbutanoyl]amino]pentanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide
• PubChem CID: 159839869
• Molecular Formula: C131H174ClN25O16S5
• Molecular Weight: 2550.78 g/mol
• Exact Mass: 2548.19
• IUPAC Name: (2S)-N-[2-amino-4-(3-chlorophenyl)-1,3-thiazol-5-yl]-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[(2-methyl-6-phenylhexanoyl)amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S,3R)-3-hydroxy-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S,3R)-3-methyl-2-[[(2R)-2-methylbutanoyl]amino]pentanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S,3S)-3-methyl-2-[[(2R)-2-methylbutanoyl]amino]pentanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide
• SMILES: CC(CCCCc1ccccc1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1)C1CCCCC1.CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1sc(N)nc1-c1cccc(Cl)c1)C1CCCCC1.CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1)[C@@H](C)CC.CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1)[C@@H](C)O.CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1)[C@H](C)CC
• InChI: InChI=1S/C34H43N5O3S.C27H36ClN5O3S.2C24H33N5O3S.C22H29N5O4S/c1-24(14-11-12-17-25-15-5-2-6-16-25)31(40)35-30(27-20-9-4-10-21-27)34(42)39-23-13-22-28(39)32(41)36-33-29(37-38-43-33)26-18-7-3-8-19-26;1-3-16(2)23(34)30-22(17-9-5-4-6-10-17)26(36)33-14-8-13-20(33)24(35)32-25-21(31-27(29)37-25)18-11-7-12-19(28)15-18;2*1-5-15(3)19(25-21(30)16(4)6-2)24(32)29-14-10-13-18(29)22(31)26-23-20(27-28-33-23)17-11-8-7-9-12-17;1-4-13(2)19(29)23-17(14(3)28)22(31)27-12-8-11-16(27)20(30)24-21-18(25-26-32-21)15-9-6-5-7-10-15/h2-3,5-8,15-16,18-19,24,27-28,30H,4,9-14,17,20-23H2,1H3,(H,35,40)(H,36,41);7,11-12,15-17,20,22H,3-6,8-10,13-14H2,1-2H3,(H2,29,31)(H,30,34)(H,32,35);2*7-9,11-12,15-16,18-19H,5-6,10,13-14H2,1-4H3,(H,25,30)(H,26,31);5-7,9-10,13-14,16-17,28H,4,8,11-12H2,1-3H3,(H,23,29)(H,24,30)/t24?,28-,30-;16-,20+,22+;15-,16+,18-,19-;15-,16-,18+,19+;13-,14-,16+,17+/m01011/s1
• InChIKey: NONSQFYGZFXPMZ-QBOUAKDISA-N
• XLogP: 20.80
• TPSA: 554.81 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 31
• Rotatable Bonds: 46
• Heavy Atoms: 178
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2550.78
LogP ≤ 5	20.80
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-amino-4-(3-chlorophenyl)-1,3-thiazol-5-yl]-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[(2-methyl-6-phenylhexanoyl)amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S,3R)-3-hydroxy-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S,3R)-3-methyl-2-[[(2R)-2-methylbutanoyl]amino]pentanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S,3S)-3-methyl-2-[[(2R)-2-methylbutanoyl]amino]pentanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[2-amino-4-(3-chlorophenyl)-1,3-thiazol-5-yl]-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[(2-methyl-6-phenylhexanoyl)amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S,3R)-3-hydroxy-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S,3R)-3-methyl-2-[[(2R)-2-methylbutanoyl]amino]pentanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S,3S)-3-methyl-2-[[(2R)-2-methylbutanoyl]amino]pentanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide (CID 159839869) is (2S)-N-[2-amino-4-(3-chlorophenyl)-1,3-thiazol-5-yl]-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[(2-methyl-6-phenylhexanoyl)amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S,3R)-3-hydroxy-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S,3R)-3-methyl-2-[[(2R)-2-methylbutanoyl]amino]pentanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S,3S)-3-methyl-2-[[(2R)-2-methylbutanoyl]amino]pentanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[2-amino-4-(3-chlorophenyl)-1,3-thiazol-5-yl]-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[(2-methyl-6-phenylhexanoyl)amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S,3R)-3-hydroxy-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S,3R)-3-methyl-2-[[(2R)-2-methylbutanoyl]amino]pentanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S,3S)-3-methyl-2-[[(2R)-2-methylbutanoyl]amino]pentanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[2-amino-4-(3-chlorophenyl)-1,3-thiazol-5-yl]-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[(2-methyl-6-phenylhexanoyl)amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S,3R)-3-hydroxy-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S,3R)-3-methyl-2-[[(2R)-2-methylbutanoyl]amino]pentanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S,3S)-3-methyl-2-[[(2R)-2-methylbutanoyl]amino]pentanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide is CC(CCCCc1ccccc1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1)C1CCCCC1.CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1sc(N)nc1-c1cccc(Cl)c1)C1CCCCC1.CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1)[C@@H](C)CC.CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1)[C@@H](C)O.CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1)[C@H](C)CC.

What is the InChIKey of (2S)-N-[2-amino-4-(3-chlorophenyl)-1,3-thiazol-5-yl]-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[(2-methyl-6-phenylhexanoyl)amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S,3R)-3-hydroxy-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S,3R)-3-methyl-2-[[(2R)-2-methylbutanoyl]amino]pentanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S,3S)-3-methyl-2-[[(2R)-2-methylbutanoyl]amino]pentanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide?

The InChIKey is NONSQFYGZFXPMZ-QBOUAKDISA-N. The full InChI is InChI=1S/C34H43N5O3S.C27H36ClN5O3S.2C24H33N5O3S.C22H29N5O4S/c1-24(14-11-12-17-25-15-5-2-6-16-25)31(40)35-30(27-20-9-4-10-21-27)34(42)39-23-13-22-28(39)32(41)36-33-29(37-38-43-33)26-18-7-3-8-19-26;1-3-16(2)23(34)30-22(17-9-5-4-6-10-17)26(36)33-14-8-13-20(33)24(35)32-25-21(31-27(29)37-25)18-11-7-12-19(28)15-18;2*1-5-15(3)19(25-21(30)16(4)6-2)24(32)29-14-10-13-18(29)22(31)26-23-20(27-28-33-23)17-11-8-7-9-12-17;1-4-13(2)19(29)23-17(14(3)28)22(31)27-12-8-11-16(27)20(30)24-21-18(25-26-32-21)15-9-6-5-7-10-15/h2-3,5-8,15-16,18-19,24,27-28,30H,4,9-14,17,20-23H2,1H3,(H,35,40)(H,36,41);7,11-12,15-17,20,22H,3-6,8-10,13-14H2,1-2H3,(H2,29,31)(H,30,34)(H,32,35);2*7-9,11-12,15-16,18-19H,5-6,10,13-14H2,1-4H3,(H,25,30)(H,26,31);5-7,9-10,13-14,16-17,28H,4,8,11-12H2,1-3H3,(H,23,29)(H,24,30)/t24?,28-,30-;16-,20+,22+;15-,16+,18-,19-;15-,16-,18+,19+;13-,14-,16+,17+/m01011/s1.

What are the key properties of (2S)-N-[2-amino-4-(3-chlorophenyl)-1,3-thiazol-5-yl]-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[(2-methyl-6-phenylhexanoyl)amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S,3R)-3-hydroxy-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S,3R)-3-methyl-2-[[(2R)-2-methylbutanoyl]amino]pentanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S,3S)-3-methyl-2-[[(2R)-2-methylbutanoyl]amino]pentanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide?

(2S)-N-[2-amino-4-(3-chlorophenyl)-1,3-thiazol-5-yl]-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[(2-methyl-6-phenylhexanoyl)amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S,3R)-3-hydroxy-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S,3R)-3-methyl-2-[[(2R)-2-methylbutanoyl]amino]pentanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S,3S)-3-methyl-2-[[(2R)-2-methylbutanoyl]amino]pentanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide has a molecular weight of 2550.78 g/mol, XLogP of 20.80, 46 rotatable bonds, 12 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[2-amino-4-(3-chlorophenyl)-1,3-thiazol-5-yl]-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[(2-methyl-6-phenylhexanoyl)amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S,3R)-3-hydroxy-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S,3R)-3-methyl-2-[[(2R)-2-methylbutanoyl]amino]pentanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S,3S)-3-methyl-2-[[(2R)-2-methylbutanoyl]amino]pentanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 159839869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).