(2S,4R)-1-[(2S)-2-[5-[4-[[(2R,3S)-6-amino-3-methyl-6-oxohexan-2-yl]oxymethyl]-3-fluorophenyl]pentanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C41H56FN5O6S — CID 167562424

About (2S,4R)-1-[(2S)-2-[5-[4-[[(2R,3S)-6-amino-3-methyl-6-oxohexan-2-yl]oxymethyl]-3-fluorophenyl]pentanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[5-[4-[[(2R,3S)-6-amino-3-methyl-6-oxohexan-2-yl]oxymethyl]-3-fluorophenyl]pentanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 167562424) has the molecular formula C41H56FN5O6S and a molecular weight of 765.99 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[5-[4-[[(2R,3S)-6-amino-3-methyl-6-oxohexan-2-yl]oxymethyl]-3-fluorophenyl]pentanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-[5-[4-[[(2R,3S)-6-amino-3-methyl-6-oxohexan-2-yl]oxymethyl]-3-fluorophenyl]pentanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 167562424
• Molecular Formula: C41H56FN5O6S
• Molecular Weight: 765.99 g/mol
• Exact Mass: 765.39
• IUPAC Name: (2S,4R)-1-[(2S)-2-[5-[4-[[(2R,3S)-6-amino-3-methyl-6-oxohexan-2-yl]oxymethyl]-3-fluorophenyl]pentanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCc2ccc(CO[C@H](C)[C@@H](C)CCC(N)=O)c(F)c2)C(C)(C)C)cc1
• InChI: InChI=1S/C41H56FN5O6S/c1-25(11-18-35(43)49)27(3)53-23-31-17-12-28(19-33(31)42)9-7-8-10-36(50)46-38(41(4,5)6)40(52)47-22-32(48)20-34(47)39(51)44-21-29-13-15-30(16-14-29)37-26(2)45-24-54-37/h12-17,19,24-25,27,32,34,38,48H,7-11,18,20-23H2,1-6H3,(H2,43,49)(H,44,51)(H,46,50)/t25-,27+,32+,34-,38+/m0/s1
• InChIKey: DVKHCRAYAGMREP-CIJMNAGCSA-N
• XLogP: 5.59
• 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	765.99
LogP ≤ 5	5.59
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-[5-[4-[[(2R,3S)-6-amino-3-methyl-6-oxohexan-2-yl]oxymethyl]-3-fluorophenyl]pentanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-[5-[4-[[(2R,3S)-6-amino-3-methyl-6-oxohexan-2-yl]oxymethyl]-3-fluorophenyl]pentanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 167562424) is (2S,4R)-1-[(2S)-2-[5-[4-[[(2R,3S)-6-amino-3-methyl-6-oxohexan-2-yl]oxymethyl]-3-fluorophenyl]pentanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S,4R)-1-[(2S)-2-[5-[4-[[(2R,3S)-6-amino-3-methyl-6-oxohexan-2-yl]oxymethyl]-3-fluorophenyl]pentanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCc2ccc(CO[C@H](C)[C@@H](C)CCC(N)=O)c(F)c2)C(C)(C)C)cc1.

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

The InChIKey is DVKHCRAYAGMREP-CIJMNAGCSA-N. The full InChI is InChI=1S/C41H56FN5O6S/c1-25(11-18-35(43)49)27(3)53-23-31-17-12-28(19-33(31)42)9-7-8-10-36(50)46-38(41(4,5)6)40(52)47-22-32(48)20-34(47)39(51)44-21-29-13-15-30(16-14-29)37-26(2)45-24-54-37/h12-17,19,24-25,27,32,34,38,48H,7-11,18,20-23H2,1-6H3,(H2,43,49)(H,44,51)(H,46,50)/t25-,27+,32+,34-,38+/m0/s1.

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

(2S,4R)-1-[(2S)-2-[5-[4-[[(2R,3S)-6-amino-3-methyl-6-oxohexan-2-yl]oxymethyl]-3-fluorophenyl]pentanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 765.99 g/mol, XLogP of 5.59, 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-[5-[4-[[(2R,3S)-6-amino-3-methyl-6-oxohexan-2-yl]oxymethyl]-3-fluorophenyl]pentanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 167562424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).