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

C38H53ClN6O6S — CID 167591996

About (2S,4R)-1-[(2S)-2-[5-[3-[(2S)-2,5-diamino-5-oxopentoxy]phenyl]pentanoylamino]-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-[5-[3-[(2S)-2,5-diamino-5-oxopentoxy]phenyl]pentanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride (PubChem CID 167591996) has the molecular formula C38H53ClN6O6S and a molecular weight of 757.40 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[5-[3-[(2S)-2,5-diamino-5-oxopentoxy]phenyl]pentanoylamino]-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-[5-[3-[(2S)-2,5-diamino-5-oxopentoxy]phenyl]pentanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride
• PubChem CID: 167591996
• Molecular Formula: C38H53ClN6O6S
• Molecular Weight: 757.40 g/mol
• Exact Mass: 756.34
• IUPAC Name: (2S,4R)-1-[(2S)-2-[5-[3-[(2S)-2,5-diamino-5-oxopentoxy]phenyl]pentanoylamino]-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)CCCCc2cccc(OC[C@@H](N)CCC(N)=O)c2)C(C)(C)C)cc1.Cl
• InChI: InChI=1S/C38H52N6O6S.ClH/c1-24-34(51-23-42-24)27-14-12-26(13-15-27)20-41-36(48)31-19-29(45)21-44(31)37(49)35(38(2,3)4)43-33(47)11-6-5-8-25-9-7-10-30(18-25)50-22-28(39)16-17-32(40)46;/h7,9-10,12-15,18,23,28-29,31,35,45H,5-6,8,11,16-17,19-22,39H2,1-4H3,(H2,40,46)(H,41,48)(H,43,47);1H/t28-,29+,31-,35+;/m0./s1
• InChIKey: YYXUWDZTNTYCRL-XTSHHYDSSA-N
• XLogP: 4.03
• TPSA: 189.97 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	757.40
LogP ≤ 5	4.03
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-[5-[3-[(2S)-2,5-diamino-5-oxopentoxy]phenyl]pentanoylamino]-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-[5-[3-[(2S)-2,5-diamino-5-oxopentoxy]phenyl]pentanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride (CID 167591996) is (2S,4R)-1-[(2S)-2-[5-[3-[(2S)-2,5-diamino-5-oxopentoxy]phenyl]pentanoylamino]-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-[5-[3-[(2S)-2,5-diamino-5-oxopentoxy]phenyl]pentanoylamino]-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-[5-[3-[(2S)-2,5-diamino-5-oxopentoxy]phenyl]pentanoylamino]-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)CCCCc2cccc(OC[C@@H](N)CCC(N)=O)c2)C(C)(C)C)cc1.Cl.

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

The InChIKey is YYXUWDZTNTYCRL-XTSHHYDSSA-N. The full InChI is InChI=1S/C38H52N6O6S.ClH/c1-24-34(51-23-42-24)27-14-12-26(13-15-27)20-41-36(48)31-19-29(45)21-44(31)37(49)35(38(2,3)4)43-33(47)11-6-5-8-25-9-7-10-30(18-25)50-22-28(39)16-17-32(40)46;/h7,9-10,12-15,18,23,28-29,31,35,45H,5-6,8,11,16-17,19-22,39H2,1-4H3,(H2,40,46)(H,41,48)(H,43,47);1H/t28-,29+,31-,35+;/m0./s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[5-[3-[(2S)-2,5-diamino-5-oxopentoxy]phenyl]pentanoylamino]-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-[5-[3-[(2S)-2,5-diamino-5-oxopentoxy]phenyl]pentanoylamino]-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 757.40 g/mol, XLogP of 4.03, 17 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-[5-[3-[(2S)-2,5-diamino-5-oxopentoxy]phenyl]pentanoylamino]-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 167591996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).