(2S,4R)-1-[(2S)-2-[10-[(2S)-2,5-diamino-5-oxopentoxy]decanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride

C37H59ClN6O6S — CID 167564397

About (2S,4R)-1-[(2S)-2-[10-[(2S)-2,5-diamino-5-oxopentoxy]decanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride

(2S,4R)-1-[(2S)-2-[10-[(2S)-2,5-diamino-5-oxopentoxy]decanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride (PubChem CID 167564397) has the molecular formula C37H59ClN6O6S and a molecular weight of 751.43 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[10-[(2S)-2,5-diamino-5-oxopentoxy]decanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-[10-[(2S)-2,5-diamino-5-oxopentoxy]decanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride
• PubChem CID: 167564397
• Molecular Formula: C37H59ClN6O6S
• Molecular Weight: 751.43 g/mol
• Exact Mass: 750.39
• IUPAC Name: (2S,4R)-1-[(2S)-2-[10-[(2S)-2,5-diamino-5-oxopentoxy]decanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCCCOC[C@@H](N)CCC(N)=O)C(C)(C)C)cc1.Cl
• InChI: InChI=1S/C37H58N6O6S.ClH/c1-25-33(50-24-41-25)27-15-13-26(14-16-27)21-40-35(47)30-20-29(44)22-43(30)36(48)34(37(2,3)4)42-32(46)12-10-8-6-5-7-9-11-19-49-23-28(38)17-18-31(39)45;/h13-16,24,28-30,34,44H,5-12,17-23,38H2,1-4H3,(H2,39,45)(H,40,47)(H,42,46);1H/t28-,29+,30-,34+;/m0./s1
• InChIKey: CUUVWOJYEMCBPW-YLAJQDAQSA-N
• XLogP: 4.38
• TPSA: 189.97 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	751.43
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[10-[(2S)-2,5-diamino-5-oxopentoxy]decanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride?

The IUPAC name of (2S,4R)-1-[(2S)-2-[10-[(2S)-2,5-diamino-5-oxopentoxy]decanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride (CID 167564397) is (2S,4R)-1-[(2S)-2-[10-[(2S)-2,5-diamino-5-oxopentoxy]decanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-[10-[(2S)-2,5-diamino-5-oxopentoxy]decanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride?

The canonical SMILES for (2S,4R)-1-[(2S)-2-[10-[(2S)-2,5-diamino-5-oxopentoxy]decanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCCCOC[C@@H](N)CCC(N)=O)C(C)(C)C)cc1.Cl.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[10-[(2S)-2,5-diamino-5-oxopentoxy]decanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride?

The InChIKey is CUUVWOJYEMCBPW-YLAJQDAQSA-N. The full InChI is InChI=1S/C37H58N6O6S.ClH/c1-25-33(50-24-41-25)27-15-13-26(14-16-27)21-40-35(47)30-20-29(44)22-43(30)36(48)34(37(2,3)4)42-32(46)12-10-8-6-5-7-9-11-19-49-23-28(38)17-18-31(39)45;/h13-16,24,28-30,34,44H,5-12,17-23,38H2,1-4H3,(H2,39,45)(H,40,47)(H,42,46);1H/t28-,29+,30-,34+;/m0./s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[10-[(2S)-2,5-diamino-5-oxopentoxy]decanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride?

(2S,4R)-1-[(2S)-2-[10-[(2S)-2,5-diamino-5-oxopentoxy]decanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride has a molecular weight of 751.43 g/mol, XLogP of 4.38, 21 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[10-[(2S)-2,5-diamino-5-oxopentoxy]decanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 167564397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).