(2R,4S,5S)-5-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-N-butyl-4-hydroxy-2,7-dimethyloctanamide

C24H46N4O5S — CID 46881519

About (2R,4S,5S)-5-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-N-butyl-4-hydroxy-2,7-dimethyloctanamide

(2R,4S,5S)-5-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-N-butyl-4-hydroxy-2,7-dimethyloctanamide (PubChem CID 46881519) has the molecular formula C24H46N4O5S and a molecular weight of 502.72 g/mol. Its IUPAC name is (2R,4S,5S)-5-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-N-butyl-4-hydroxy-2,7-dimethyloctanamide.

Molecular Properties

• Compound Name: (2R,4S,5S)-5-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-N-butyl-4-hydroxy-2,7-dimethyloctanamide
• PubChem CID: 46881519
• Molecular Formula: C24H46N4O5S
• Molecular Weight: 502.72 g/mol
• Exact Mass: 502.32
• IUPAC Name: (2R,4S,5S)-5-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-N-butyl-4-hydroxy-2,7-dimethyloctanamide
• SMILES: CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](C)NC(C)=O
• InChI: InChI=1S/C24H46N4O5S/c1-8-9-11-25-22(31)16(4)14-21(30)20(13-15(2)3)28-24(33)19(10-12-34-7)27-23(32)17(5)26-18(6)29/h15-17,19-21,30H,8-14H2,1-7H3,(H,25,31)(H,26,29)(H,27,32)(H,28,33)/t16-,17+,19+,20+,21+/m1/s1
• InChIKey: IUSGWDAMBBJURY-DIZVHYTASA-N
• XLogP: 1.58
• TPSA: 136.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.72
LogP ≤ 5	1.58
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5S)-5-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-N-butyl-4-hydroxy-2,7-dimethyloctanamide?

The IUPAC name of (2R,4S,5S)-5-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-N-butyl-4-hydroxy-2,7-dimethyloctanamide (CID 46881519) is (2R,4S,5S)-5-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-N-butyl-4-hydroxy-2,7-dimethyloctanamide.

What is the SMILES notation for (2R,4S,5S)-5-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-N-butyl-4-hydroxy-2,7-dimethyloctanamide?

The canonical SMILES for (2R,4S,5S)-5-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-N-butyl-4-hydroxy-2,7-dimethyloctanamide is CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](C)NC(C)=O.

What is the InChIKey of (2R,4S,5S)-5-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-N-butyl-4-hydroxy-2,7-dimethyloctanamide?

The InChIKey is IUSGWDAMBBJURY-DIZVHYTASA-N. The full InChI is InChI=1S/C24H46N4O5S/c1-8-9-11-25-22(31)16(4)14-21(30)20(13-15(2)3)28-24(33)19(10-12-34-7)27-23(32)17(5)26-18(6)29/h15-17,19-21,30H,8-14H2,1-7H3,(H,25,31)(H,26,29)(H,27,32)(H,28,33)/t16-,17+,19+,20+,21+/m1/s1.

What are the key properties of (2R,4S,5S)-5-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-N-butyl-4-hydroxy-2,7-dimethyloctanamide?

(2R,4S,5S)-5-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-N-butyl-4-hydroxy-2,7-dimethyloctanamide has a molecular weight of 502.72 g/mol, XLogP of 1.58, 17 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S,5S)-5-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-N-butyl-4-hydroxy-2,7-dimethyloctanamide is sourced from PubChem (CID 46881519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).