(2R,4S,5S)-5-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-N-butyl-4-hydroxy-2,7-dimethyloctanamide

C26H50N4O5S — CID 46881567

About (2R,4S,5S)-5-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-N-butyl-4-hydroxy-2,7-dimethyloctanamide

(2R,4S,5S)-5-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-N-butyl-4-hydroxy-2,7-dimethyloctanamide (PubChem CID 46881567) has the molecular formula C26H50N4O5S and a molecular weight of 530.78 g/mol. Its IUPAC name is (2R,4S,5S)-5-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-N-butyl-4-hydroxy-2,7-dimethyloctanamide.

Molecular Properties

• Compound Name: (2R,4S,5S)-5-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-N-butyl-4-hydroxy-2,7-dimethyloctanamide
• PubChem CID: 46881567
• Molecular Formula: C26H50N4O5S
• Molecular Weight: 530.78 g/mol
• Exact Mass: 530.35
• IUPAC Name: (2R,4S,5S)-5-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]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](NC(C)=O)C(C)C
• InChI: InChI=1S/C26H50N4O5S/c1-9-10-12-27-24(33)18(6)15-22(32)21(14-16(2)3)30-25(34)20(11-13-36-8)29-26(35)23(17(4)5)28-19(7)31/h16-18,20-23,32H,9-15H2,1-8H3,(H,27,33)(H,28,31)(H,29,35)(H,30,34)/t18-,20+,21+,22+,23+/m1/s1
• InChIKey: CZCCRMUAYOHILJ-PMAMDCHESA-N
• XLogP: 2.22
• TPSA: 136.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.78
LogP ≤ 5	2.22
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-acetamido-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-N-butyl-4-hydroxy-2,7-dimethyloctanamide?

The IUPAC name of (2R,4S,5S)-5-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-N-butyl-4-hydroxy-2,7-dimethyloctanamide (CID 46881567) is (2R,4S,5S)-5-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]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-acetamido-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-N-butyl-4-hydroxy-2,7-dimethyloctanamide?

The canonical SMILES for (2R,4S,5S)-5-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]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](NC(C)=O)C(C)C.

What is the InChIKey of (2R,4S,5S)-5-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-N-butyl-4-hydroxy-2,7-dimethyloctanamide?

The InChIKey is CZCCRMUAYOHILJ-PMAMDCHESA-N. The full InChI is InChI=1S/C26H50N4O5S/c1-9-10-12-27-24(33)18(6)15-22(32)21(14-16(2)3)30-25(34)20(11-13-36-8)29-26(35)23(17(4)5)28-19(7)31/h16-18,20-23,32H,9-15H2,1-8H3,(H,27,33)(H,28,31)(H,29,35)(H,30,34)/t18-,20+,21+,22+,23+/m1/s1.

What are the key properties of (2R,4S,5S)-5-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-N-butyl-4-hydroxy-2,7-dimethyloctanamide?

(2R,4S,5S)-5-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-N-butyl-4-hydroxy-2,7-dimethyloctanamide has a molecular weight of 530.78 g/mol, XLogP of 2.22, 18 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-acetamido-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-N-butyl-4-hydroxy-2,7-dimethyloctanamide is sourced from PubChem (CID 46881567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).