(4S)-4-hydroxy-1-[(2S)-3-[[(2R)-3-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-(4-methylpentanoylamino)-3-oxopropyl]disulfanyl]-2-(4-methylpentanoylamino)propanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C50H66N8O8S4 — CID 142364895

About (4S)-4-hydroxy-1-[(2S)-3-[[(2R)-3-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-(4-methylpentanoylamino)-3-oxopropyl]disulfanyl]-2-(4-methylpentanoylamino)propanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(4S)-4-hydroxy-1-[(2S)-3-[[(2R)-3-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-(4-methylpentanoylamino)-3-oxopropyl]disulfanyl]-2-(4-methylpentanoylamino)propanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 142364895) has the molecular formula C50H66N8O8S4 and a molecular weight of 1035.39 g/mol. Its IUPAC name is (4S)-4-hydroxy-1-[(2S)-3-[[(2R)-3-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-(4-methylpentanoylamino)-3-oxopropyl]disulfanyl]-2-(4-methylpentanoylamino)propanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (4S)-4-hydroxy-1-[(2S)-3-[[(2R)-3-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-(4-methylpentanoylamino)-3-oxopropyl]disulfanyl]-2-(4-methylpentanoylamino)propanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 142364895
• Molecular Formula: C50H66N8O8S4
• Molecular Weight: 1035.39 g/mol
• Exact Mass: 1034.39
• IUPAC Name: (4S)-4-hydroxy-1-[(2S)-3-[[(2R)-3-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-(4-methylpentanoylamino)-3-oxopropyl]disulfanyl]-2-(4-methylpentanoylamino)propanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)C2C[C@H](O)CN2C(=O)[C@@H](CSSC[C@H](NC(=O)CCC(C)C)C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)NC(=O)CCC(C)C)cc1
• InChI: InChI=1S/C50H66N8O8S4/c1-29(2)7-17-43(61)55-39(49(65)57-23-37(59)19-41(57)47(63)51-21-33-9-13-35(14-10-33)45-31(5)53-27-67-45)25-69-70-26-40(56-44(62)18-8-30(3)4)50(66)58-24-38(60)20-42(58)48(64)52-22-34-11-15-36(16-12-34)46-32(6)54-28-68-46/h9-16,27-30,37-42,59-60H,7-8,17-26H2,1-6H3,(H,51,63)(H,52,64)(H,55,61)(H,56,62)/t37-,38+,39+,40-,41+,42?/m1/s1
• InChIKey: DWQVWSUROTUMEJ-INRGGFOASA-N
• XLogP: 5.63
• TPSA: 223.26 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 23
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1035.39
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-4-hydroxy-1-[(2S)-3-[[(2R)-3-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-(4-methylpentanoylamino)-3-oxopropyl]disulfanyl]-2-(4-methylpentanoylamino)propanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (4S)-4-hydroxy-1-[(2S)-3-[[(2R)-3-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-(4-methylpentanoylamino)-3-oxopropyl]disulfanyl]-2-(4-methylpentanoylamino)propanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 142364895) is (4S)-4-hydroxy-1-[(2S)-3-[[(2R)-3-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-(4-methylpentanoylamino)-3-oxopropyl]disulfanyl]-2-(4-methylpentanoylamino)propanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (4S)-4-hydroxy-1-[(2S)-3-[[(2R)-3-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-(4-methylpentanoylamino)-3-oxopropyl]disulfanyl]-2-(4-methylpentanoylamino)propanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (4S)-4-hydroxy-1-[(2S)-3-[[(2R)-3-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-(4-methylpentanoylamino)-3-oxopropyl]disulfanyl]-2-(4-methylpentanoylamino)propanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)C2C[C@H](O)CN2C(=O)[C@@H](CSSC[C@H](NC(=O)CCC(C)C)C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)NC(=O)CCC(C)C)cc1.

What is the InChIKey of (4S)-4-hydroxy-1-[(2S)-3-[[(2R)-3-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-(4-methylpentanoylamino)-3-oxopropyl]disulfanyl]-2-(4-methylpentanoylamino)propanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is DWQVWSUROTUMEJ-INRGGFOASA-N. The full InChI is InChI=1S/C50H66N8O8S4/c1-29(2)7-17-43(61)55-39(49(65)57-23-37(59)19-41(57)47(63)51-21-33-9-13-35(14-10-33)45-31(5)53-27-67-45)25-69-70-26-40(56-44(62)18-8-30(3)4)50(66)58-24-38(60)20-42(58)48(64)52-22-34-11-15-36(16-12-34)46-32(6)54-28-68-46/h9-16,27-30,37-42,59-60H,7-8,17-26H2,1-6H3,(H,51,63)(H,52,64)(H,55,61)(H,56,62)/t37-,38+,39+,40-,41+,42?/m1/s1.

What are the key properties of (4S)-4-hydroxy-1-[(2S)-3-[[(2R)-3-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-(4-methylpentanoylamino)-3-oxopropyl]disulfanyl]-2-(4-methylpentanoylamino)propanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

(4S)-4-hydroxy-1-[(2S)-3-[[(2R)-3-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-(4-methylpentanoylamino)-3-oxopropyl]disulfanyl]-2-(4-methylpentanoylamino)propanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1035.39 g/mol, XLogP of 5.63, 23 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-hydroxy-1-[(2S)-3-[[(2R)-3-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-(4-methylpentanoylamino)-3-oxopropyl]disulfanyl]-2-(4-methylpentanoylamino)propanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 142364895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).