(2S,4R)-1-[(2S)-2-[6-[3-[(2S)-2,5-diamino-5-oxopentoxy]-5-fluorophenyl]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;hydrochloride

C40H56ClFN6O6S — CID 167614002

About (2S,4R)-1-[(2S)-2-[6-[3-[(2S)-2,5-diamino-5-oxopentoxy]-5-fluorophenyl]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;hydrochloride

(2S,4R)-1-[(2S)-2-[6-[3-[(2S)-2,5-diamino-5-oxopentoxy]-5-fluorophenyl]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;hydrochloride (PubChem CID 167614002) has the molecular formula C40H56ClFN6O6S and a molecular weight of 803.44 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[6-[3-[(2S)-2,5-diamino-5-oxopentoxy]-5-fluorophenyl]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-[6-[3-[(2S)-2,5-diamino-5-oxopentoxy]-5-fluorophenyl]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;hydrochloride
• PubChem CID: 167614002
• Molecular Formula: C40H56ClFN6O6S
• Molecular Weight: 803.44 g/mol
• Exact Mass: 802.37
• IUPAC Name: (2S,4R)-1-[(2S)-2-[6-[3-[(2S)-2,5-diamino-5-oxopentoxy]-5-fluorophenyl]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;hydrochloride
• SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCc2cc(F)cc(OC[C@@H](N)CCC(N)=O)c2)C(C)(C)C)cc1.Cl
• InChI: InChI=1S/C40H55FN6O6S.ClH/c1-24(27-11-13-28(14-12-27)36-25(2)44-23-54-36)45-38(51)33-20-31(48)21-47(33)39(52)37(40(3,4)5)46-35(50)10-8-6-7-9-26-17-29(41)19-32(18-26)53-22-30(42)15-16-34(43)49;/h11-14,17-19,23-24,30-31,33,37,48H,6-10,15-16,20-22,42H2,1-5H3,(H2,43,49)(H,45,51)(H,46,50);1H/t24-,30-,31+,33-,37+;/m0./s1
• InChIKey: PHZQAHGTAAANIJ-OYWPBOJUSA-N
• XLogP: 5.12
• TPSA: 189.97 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	803.44
LogP ≤ 5	5.12
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-[6-[3-[(2S)-2,5-diamino-5-oxopentoxy]-5-fluorophenyl]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;hydrochloride?

The IUPAC name of (2S,4R)-1-[(2S)-2-[6-[3-[(2S)-2,5-diamino-5-oxopentoxy]-5-fluorophenyl]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;hydrochloride (CID 167614002) is (2S,4R)-1-[(2S)-2-[6-[3-[(2S)-2,5-diamino-5-oxopentoxy]-5-fluorophenyl]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;hydrochloride.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-[6-[3-[(2S)-2,5-diamino-5-oxopentoxy]-5-fluorophenyl]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;hydrochloride?

The canonical SMILES for (2S,4R)-1-[(2S)-2-[6-[3-[(2S)-2,5-diamino-5-oxopentoxy]-5-fluorophenyl]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;hydrochloride is Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCc2cc(F)cc(OC[C@@H](N)CCC(N)=O)c2)C(C)(C)C)cc1.Cl.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[6-[3-[(2S)-2,5-diamino-5-oxopentoxy]-5-fluorophenyl]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;hydrochloride?

The InChIKey is PHZQAHGTAAANIJ-OYWPBOJUSA-N. The full InChI is InChI=1S/C40H55FN6O6S.ClH/c1-24(27-11-13-28(14-12-27)36-25(2)44-23-54-36)45-38(51)33-20-31(48)21-47(33)39(52)37(40(3,4)5)46-35(50)10-8-6-7-9-26-17-29(41)19-32(18-26)53-22-30(42)15-16-34(43)49;/h11-14,17-19,23-24,30-31,33,37,48H,6-10,15-16,20-22,42H2,1-5H3,(H2,43,49)(H,45,51)(H,46,50);1H/t24-,30-,31+,33-,37+;/m0./s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[6-[3-[(2S)-2,5-diamino-5-oxopentoxy]-5-fluorophenyl]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;hydrochloride?

(2S,4R)-1-[(2S)-2-[6-[3-[(2S)-2,5-diamino-5-oxopentoxy]-5-fluorophenyl]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;hydrochloride has a molecular weight of 803.44 g/mol, XLogP of 5.12, 18 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-[6-[3-[(2S)-2,5-diamino-5-oxopentoxy]-5-fluorophenyl]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 167614002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).