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

C40H53ClFN5O6S — CID 175935222

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

(2S,4R)-1-[(2S)-2-[6-[3-(5-amino-5-oxopentoxy)-5-chloro-2-fluorophenyl]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 175935222) has the molecular formula C40H53ClFN5O6S and a molecular weight of 786.41 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[6-[3-(5-amino-5-oxopentoxy)-5-chloro-2-fluorophenyl]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-[6-[3-(5-amino-5-oxopentoxy)-5-chloro-2-fluorophenyl]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 175935222
• Molecular Formula: C40H53ClFN5O6S
• Molecular Weight: 786.41 g/mol
• Exact Mass: 785.34
• IUPAC Name: (2S,4R)-1-[(2S)-2-[6-[3-(5-amino-5-oxopentoxy)-5-chloro-2-fluorophenyl]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCc2cc(Cl)cc(OCCCCC(N)=O)c2F)C(C)(C)C)cc1
• InChI: InChI=1S/C40H53ClFN5O6S/c1-24(26-14-16-27(17-15-26)36-25(2)44-23-54-36)45-38(51)31-21-30(48)22-47(31)39(52)37(40(3,4)5)46-34(50)13-8-6-7-11-28-19-29(41)20-32(35(28)42)53-18-10-9-12-33(43)49/h14-17,19-20,23-24,30-31,37,48H,6-13,18,21-22H2,1-5H3,(H2,43,49)(H,45,51)(H,46,50)/t24-,30+,31-,37+/m0/s1
• InChIKey: CZKCLZVWIQZDLK-NFXOGKAKSA-N
• XLogP: 6.42
• TPSA: 163.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	786.41
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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-(5-amino-5-oxopentoxy)-5-chloro-2-fluorophenyl]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-[6-[3-(5-amino-5-oxopentoxy)-5-chloro-2-fluorophenyl]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 175935222) is (2S,4R)-1-[(2S)-2-[6-[3-(5-amino-5-oxopentoxy)-5-chloro-2-fluorophenyl]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S,4R)-1-[(2S)-2-[6-[3-(5-amino-5-oxopentoxy)-5-chloro-2-fluorophenyl]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCc2cc(Cl)cc(OCCCCC(N)=O)c2F)C(C)(C)C)cc1.

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

The InChIKey is CZKCLZVWIQZDLK-NFXOGKAKSA-N. The full InChI is InChI=1S/C40H53ClFN5O6S/c1-24(26-14-16-27(17-15-26)36-25(2)44-23-54-36)45-38(51)31-21-30(48)22-47(31)39(52)37(40(3,4)5)46-34(50)13-8-6-7-11-28-19-29(41)20-32(35(28)42)53-18-10-9-12-33(43)49/h14-17,19-20,23-24,30-31,37,48H,6-13,18,21-22H2,1-5H3,(H2,43,49)(H,45,51)(H,46,50)/t24-,30+,31-,37+/m0/s1.

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

(2S,4R)-1-[(2S)-2-[6-[3-(5-amino-5-oxopentoxy)-5-chloro-2-fluorophenyl]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 786.41 g/mol, XLogP of 6.42, 18 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[6-[3-(5-amino-5-oxopentoxy)-5-chloro-2-fluorophenyl]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 175935222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).