(2R,4S,5S)-5-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]-methylamino]propanoyl]amino]-N-butyl-4-hydroxy-2,7-dimethyloctanamide

C26H50N4O5 — CID 23647296

About (2R,4S,5S)-5-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]-methylamino]propanoyl]amino]-N-butyl-4-hydroxy-2,7-dimethyloctanamide

(2R,4S,5S)-5-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]-methylamino]propanoyl]amino]-N-butyl-4-hydroxy-2,7-dimethyloctanamide (PubChem CID 23647296) has the molecular formula C26H50N4O5 and a molecular weight of 498.71 g/mol. Its IUPAC name is (2R,4S,5S)-5-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]-methylamino]propanoyl]amino]-N-butyl-4-hydroxy-2,7-dimethyloctanamide.

Molecular Properties

• Compound Name: (2R,4S,5S)-5-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]-methylamino]propanoyl]amino]-N-butyl-4-hydroxy-2,7-dimethyloctanamide
• PubChem CID: 23647296
• Molecular Formula: C26H50N4O5
• Molecular Weight: 498.71 g/mol
• Exact Mass: 498.38
• IUPAC Name: (2R,4S,5S)-5-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]-methylamino]propanoyl]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](C)N(C)C(=O)[C@H](CC(C)C)NC(C)=O
• InChI: InChI=1S/C26H50N4O5/c1-10-11-12-27-24(33)18(6)15-23(32)21(13-16(2)3)29-25(34)19(7)30(9)26(35)22(14-17(4)5)28-20(8)31/h16-19,21-23,32H,10-15H2,1-9H3,(H,27,33)(H,28,31)(H,29,34)/t18-,19+,21+,22+,23+/m1/s1
• InChIKey: NFAPUBHYOPMZSK-RNTGTLJKSA-N
• XLogP: 2.22
• TPSA: 127.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.71
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

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-4-methylpentanoyl]-methylamino]propanoyl]amino]-N-butyl-4-hydroxy-2,7-dimethyloctanamide?

The IUPAC name of (2R,4S,5S)-5-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]-methylamino]propanoyl]amino]-N-butyl-4-hydroxy-2,7-dimethyloctanamide (CID 23647296) is (2R,4S,5S)-5-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]-methylamino]propanoyl]amino]-N-butyl-4-hydroxy-2,7-dimethyloctanamide.

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

The canonical SMILES for (2R,4S,5S)-5-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]-methylamino]propanoyl]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](C)N(C)C(=O)[C@H](CC(C)C)NC(C)=O.

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

The InChIKey is NFAPUBHYOPMZSK-RNTGTLJKSA-N. The full InChI is InChI=1S/C26H50N4O5/c1-10-11-12-27-24(33)18(6)15-23(32)21(13-16(2)3)29-25(34)19(7)30(9)26(35)22(14-17(4)5)28-20(8)31/h16-19,21-23,32H,10-15H2,1-9H3,(H,27,33)(H,28,31)(H,29,34)/t18-,19+,21+,22+,23+/m1/s1.

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

(2R,4S,5S)-5-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]-methylamino]propanoyl]amino]-N-butyl-4-hydroxy-2,7-dimethyloctanamide has a molecular weight of 498.71 g/mol, XLogP of 2.22, 16 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S,5S)-5-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]-methylamino]propanoyl]amino]-N-butyl-4-hydroxy-2,7-dimethyloctanamide is sourced from PubChem (CID 23647296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).