(2S,4R)-1-[(2S)-2-[[(Z)-9-[(2S)-2,5-diamino-5-oxopentoxy]non-7-enoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C36H54N6O6S — CID 166012658

About (2S,4R)-1-[(2S)-2-[[(Z)-9-[(2S)-2,5-diamino-5-oxopentoxy]non-7-enoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[[(Z)-9-[(2S)-2,5-diamino-5-oxopentoxy]non-7-enoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 166012658) has the molecular formula C36H54N6O6S and a molecular weight of 698.93 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[[(Z)-9-[(2S)-2,5-diamino-5-oxopentoxy]non-7-enoyl]amino]-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-[[(Z)-9-[(2S)-2,5-diamino-5-oxopentoxy]non-7-enoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 166012658
• Molecular Formula: C36H54N6O6S
• Molecular Weight: 698.93 g/mol
• Exact Mass: 698.38
• IUPAC Name: (2S,4R)-1-[(2S)-2-[[(Z)-9-[(2S)-2,5-diamino-5-oxopentoxy]non-7-enoyl]amino]-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)CCCCC/C=C\COC[C@@H](N)CCC(N)=O)C(C)(C)C)cc1
• InChI: InChI=1S/C36H54N6O6S/c1-24-32(49-23-40-24)26-14-12-25(13-15-26)20-39-34(46)29-19-28(43)21-42(29)35(47)33(36(2,3)4)41-31(45)11-9-7-5-6-8-10-18-48-22-27(37)16-17-30(38)44/h8,10,12-15,23,27-29,33,43H,5-7,9,11,16-22,37H2,1-4H3,(H2,38,44)(H,39,46)(H,41,45)/b10-8-/t27-,28+,29-,33+/m0/s1
• InChIKey: NABOYIMKJRHNQO-UAVMYHCPSA-N
• XLogP: 3.34
• TPSA: 189.97 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	698.93
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[[(Z)-9-[(2S)-2,5-diamino-5-oxopentoxy]non-7-enoyl]amino]-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-[[(Z)-9-[(2S)-2,5-diamino-5-oxopentoxy]non-7-enoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 166012658) is (2S,4R)-1-[(2S)-2-[[(Z)-9-[(2S)-2,5-diamino-5-oxopentoxy]non-7-enoyl]amino]-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-[[(Z)-9-[(2S)-2,5-diamino-5-oxopentoxy]non-7-enoyl]amino]-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-[[(Z)-9-[(2S)-2,5-diamino-5-oxopentoxy]non-7-enoyl]amino]-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)CCCCC/C=C\COC[C@@H](N)CCC(N)=O)C(C)(C)C)cc1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[[(Z)-9-[(2S)-2,5-diamino-5-oxopentoxy]non-7-enoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is NABOYIMKJRHNQO-UAVMYHCPSA-N. The full InChI is InChI=1S/C36H54N6O6S/c1-24-32(49-23-40-24)26-14-12-25(13-15-26)20-39-34(46)29-19-28(43)21-42(29)35(47)33(36(2,3)4)41-31(45)11-9-7-5-6-8-10-18-48-22-27(37)16-17-30(38)44/h8,10,12-15,23,27-29,33,43H,5-7,9,11,16-22,37H2,1-4H3,(H2,38,44)(H,39,46)(H,41,45)/b10-8-/t27-,28+,29-,33+/m0/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[[(Z)-9-[(2S)-2,5-diamino-5-oxopentoxy]non-7-enoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-[[(Z)-9-[(2S)-2,5-diamino-5-oxopentoxy]non-7-enoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 698.93 g/mol, XLogP of 3.34, 19 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-[[(Z)-9-[(2S)-2,5-diamino-5-oxopentoxy]non-7-enoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 166012658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).