(2S)-N-[2-acetamido-4-(3-chlorophenyl)-1,3-thiazol-5-yl]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide;(2S)-N-[2-amino-4-(3-chlorophenyl)-1,3-thiazol-5-yl]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[2-(3-phenylpropylamino)propanoylamino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide

C87H114Cl2N18O10S3 — CID 157230495

About (2S)-N-[2-acetamido-4-(3-chlorophenyl)-1,3-thiazol-5-yl]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide;(2S)-N-[2-amino-4-(3-chlorophenyl)-1,3-thiazol-5-yl]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[2-(3-phenylpropylamino)propanoylamino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide

(2S)-N-[2-acetamido-4-(3-chlorophenyl)-1,3-thiazol-5-yl]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide;(2S)-N-[2-amino-4-(3-chlorophenyl)-1,3-thiazol-5-yl]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[2-(3-phenylpropylamino)propanoylamino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide (PubChem CID 157230495) has the molecular formula C87H114Cl2N18O10S3 and a molecular weight of 1739.09 g/mol. Its IUPAC name is (2S)-N-[2-acetamido-4-(3-chlorophenyl)-1,3-thiazol-5-yl]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide;(2S)-N-[2-amino-4-(3-chlorophenyl)-1,3-thiazol-5-yl]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[2-(3-phenylpropylamino)propanoylamino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[2-acetamido-4-(3-chlorophenyl)-1,3-thiazol-5-yl]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide;(2S)-N-[2-amino-4-(3-chlorophenyl)-1,3-thiazol-5-yl]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[2-(3-phenylpropylamino)propanoylamino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide
• PubChem CID: 157230495
• Molecular Formula: C87H114Cl2N18O10S3
• Molecular Weight: 1739.09 g/mol
• Exact Mass: 1736.75
• IUPAC Name: (2S)-N-[2-acetamido-4-(3-chlorophenyl)-1,3-thiazol-5-yl]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide;(2S)-N-[2-amino-4-(3-chlorophenyl)-1,3-thiazol-5-yl]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[2-(3-phenylpropylamino)propanoylamino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide
• SMILES: CC(NCCCc1ccccc1)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(N)nc1-c1cccc(Cl)c1)C1CCCCC1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1sc(NC(C)=O)nc1-c1cccc(Cl)c1)C1CCCCC1
• InChI: InChI=1S/C33H42N6O3S.C28H37ClN6O4S.C26H35ClN6O3S/c1-23(34-21-11-15-24-13-5-2-6-14-24)30(40)35-29(26-18-9-4-10-19-26)33(42)39-22-12-20-27(39)31(41)36-32-28(37-38-43-32)25-16-7-3-8-17-25;1-16(30-3)24(37)32-23(18-9-5-4-6-10-18)27(39)35-14-8-13-21(35)25(38)34-26-22(19-11-7-12-20(29)15-19)33-28(40-26)31-17(2)36;1-15(29-2)22(34)30-21(16-8-4-3-5-9-16)25(36)33-13-7-12-19(33)23(35)32-24-20(31-26(28)37-24)17-10-6-11-18(27)14-17/h2-3,5-8,13-14,16-17,23,26-27,29,34H,4,9-12,15,18-22H2,1H3,(H,35,40)(H,36,41);7,11-12,15-16,18,21,23,30H,4-6,8-10,13-14H2,1-3H3,(H,32,37)(H,34,38)(H,31,33,36);6,10-11,14-16,19,21,29H,3-5,7-9,12-13H2,1-2H3,(H2,28,31)(H,30,34)(H,32,35)/t23?,27-,29-;16-,21-,23-;15-,19-,21-/m000/s1
• InChIKey: AUAURFPRMAJQAG-AWNGVWKXSA-N
• XLogP: 12.48
• TPSA: 378.30 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 21
• Rotatable Bonds: 29
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1739.09
LogP ≤ 5	12.48
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	21

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-acetamido-4-(3-chlorophenyl)-1,3-thiazol-5-yl]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide;(2S)-N-[2-amino-4-(3-chlorophenyl)-1,3-thiazol-5-yl]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[2-(3-phenylpropylamino)propanoylamino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[2-acetamido-4-(3-chlorophenyl)-1,3-thiazol-5-yl]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide;(2S)-N-[2-amino-4-(3-chlorophenyl)-1,3-thiazol-5-yl]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[2-(3-phenylpropylamino)propanoylamino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide (CID 157230495) is (2S)-N-[2-acetamido-4-(3-chlorophenyl)-1,3-thiazol-5-yl]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide;(2S)-N-[2-amino-4-(3-chlorophenyl)-1,3-thiazol-5-yl]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[2-(3-phenylpropylamino)propanoylamino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[2-acetamido-4-(3-chlorophenyl)-1,3-thiazol-5-yl]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide;(2S)-N-[2-amino-4-(3-chlorophenyl)-1,3-thiazol-5-yl]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[2-(3-phenylpropylamino)propanoylamino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[2-acetamido-4-(3-chlorophenyl)-1,3-thiazol-5-yl]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide;(2S)-N-[2-amino-4-(3-chlorophenyl)-1,3-thiazol-5-yl]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[2-(3-phenylpropylamino)propanoylamino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide is CC(NCCCc1ccccc1)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(N)nc1-c1cccc(Cl)c1)C1CCCCC1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1sc(NC(C)=O)nc1-c1cccc(Cl)c1)C1CCCCC1.

What is the InChIKey of (2S)-N-[2-acetamido-4-(3-chlorophenyl)-1,3-thiazol-5-yl]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide;(2S)-N-[2-amino-4-(3-chlorophenyl)-1,3-thiazol-5-yl]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[2-(3-phenylpropylamino)propanoylamino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide?

The InChIKey is AUAURFPRMAJQAG-AWNGVWKXSA-N. The full InChI is InChI=1S/C33H42N6O3S.C28H37ClN6O4S.C26H35ClN6O3S/c1-23(34-21-11-15-24-13-5-2-6-14-24)30(40)35-29(26-18-9-4-10-19-26)33(42)39-22-12-20-27(39)31(41)36-32-28(37-38-43-32)25-16-7-3-8-17-25;1-16(30-3)24(37)32-23(18-9-5-4-6-10-18)27(39)35-14-8-13-21(35)25(38)34-26-22(19-11-7-12-20(29)15-19)33-28(40-26)31-17(2)36;1-15(29-2)22(34)30-21(16-8-4-3-5-9-16)25(36)33-13-7-12-19(33)23(35)32-24-20(31-26(28)37-24)17-10-6-11-18(27)14-17/h2-3,5-8,13-14,16-17,23,26-27,29,34H,4,9-12,15,18-22H2,1H3,(H,35,40)(H,36,41);7,11-12,15-16,18,21,23,30H,4-6,8-10,13-14H2,1-3H3,(H,32,37)(H,34,38)(H,31,33,36);6,10-11,14-16,19,21,29H,3-5,7-9,12-13H2,1-2H3,(H2,28,31)(H,30,34)(H,32,35)/t23?,27-,29-;16-,21-,23-;15-,19-,21-/m000/s1.

What are the key properties of (2S)-N-[2-acetamido-4-(3-chlorophenyl)-1,3-thiazol-5-yl]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide;(2S)-N-[2-amino-4-(3-chlorophenyl)-1,3-thiazol-5-yl]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[2-(3-phenylpropylamino)propanoylamino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide?

(2S)-N-[2-acetamido-4-(3-chlorophenyl)-1,3-thiazol-5-yl]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide;(2S)-N-[2-amino-4-(3-chlorophenyl)-1,3-thiazol-5-yl]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[2-(3-phenylpropylamino)propanoylamino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide has a molecular weight of 1739.09 g/mol, XLogP of 12.48, 29 rotatable bonds, 11 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[2-acetamido-4-(3-chlorophenyl)-1,3-thiazol-5-yl]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide;(2S)-N-[2-amino-4-(3-chlorophenyl)-1,3-thiazol-5-yl]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[2-(3-phenylpropylamino)propanoylamino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 157230495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).