(2R,3R,4R,5R)-5-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]oxy-3-hydroxy-2,4-dimethyloctadecanoic acid

C32H61N3O8 — CID 11685905

About (2R,3R,4R,5R)-5-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]oxy-3-hydroxy-2,4-dimethyloctadecanoic acid

(2R,3R,4R,5R)-5-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]oxy-3-hydroxy-2,4-dimethyloctadecanoic acid (PubChem CID 11685905) has the molecular formula C32H61N3O8 and a molecular weight of 615.85 g/mol. Its IUPAC name is (2R,3R,4R,5R)-5-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]oxy-3-hydroxy-2,4-dimethyloctadecanoic acid.

Molecular Properties

• Compound Name: (2R,3R,4R,5R)-5-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]oxy-3-hydroxy-2,4-dimethyloctadecanoic acid
• PubChem CID: 11685905
• Molecular Formula: C32H61N3O8
• Molecular Weight: 615.85 g/mol
• Exact Mass: 615.45
• IUPAC Name: (2R,3R,4R,5R)-5-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]oxy-3-hydroxy-2,4-dimethyloctadecanoic acid
• SMILES: CCCCCCCCCCCCC[C@@H](OC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](N)C(C)C)[C@@H](C)O)[C@H](C)[C@@H](O)[C@@H](C)C(=O)O
• InChI: InChI=1S/C32H61N3O8/c1-8-9-10-11-12-13-14-15-16-17-18-19-25(21(4)28(37)22(5)31(40)41)43-32(42)23(6)34-30(39)27(24(7)36)35-29(38)26(33)20(2)3/h20-28,36-37H,8-19,33H2,1-7H3,(H,34,39)(H,35,38)(H,40,41)/t21-,22+,23-,24+,25+,26-,27-,28+/m0/s1
• InChIKey: WCZCMHZRAZNNIL-PJHAEWMWSA-N
• XLogP: 3.67
• TPSA: 188.28 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 24
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.85
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	6
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 (2R,3R,4R,5R)-5-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]oxy-3-hydroxy-2,4-dimethyloctadecanoic acid?

The IUPAC name of (2R,3R,4R,5R)-5-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]oxy-3-hydroxy-2,4-dimethyloctadecanoic acid (CID 11685905) is (2R,3R,4R,5R)-5-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]oxy-3-hydroxy-2,4-dimethyloctadecanoic acid.

What is the SMILES notation for (2R,3R,4R,5R)-5-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]oxy-3-hydroxy-2,4-dimethyloctadecanoic acid?

The canonical SMILES for (2R,3R,4R,5R)-5-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]oxy-3-hydroxy-2,4-dimethyloctadecanoic acid is CCCCCCCCCCCCC[C@@H](OC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](N)C(C)C)[C@@H](C)O)[C@H](C)[C@@H](O)[C@@H](C)C(=O)O.

What is the InChIKey of (2R,3R,4R,5R)-5-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]oxy-3-hydroxy-2,4-dimethyloctadecanoic acid?

The InChIKey is WCZCMHZRAZNNIL-PJHAEWMWSA-N. The full InChI is InChI=1S/C32H61N3O8/c1-8-9-10-11-12-13-14-15-16-17-18-19-25(21(4)28(37)22(5)31(40)41)43-32(42)23(6)34-30(39)27(24(7)36)35-29(38)26(33)20(2)3/h20-28,36-37H,8-19,33H2,1-7H3,(H,34,39)(H,35,38)(H,40,41)/t21-,22+,23-,24+,25+,26-,27-,28+/m0/s1.

What are the key properties of (2R,3R,4R,5R)-5-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]oxy-3-hydroxy-2,4-dimethyloctadecanoic acid?

(2R,3R,4R,5R)-5-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]oxy-3-hydroxy-2,4-dimethyloctadecanoic acid has a molecular weight of 615.85 g/mol, XLogP of 3.67, 24 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4R,5R)-5-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]oxy-3-hydroxy-2,4-dimethyloctadecanoic acid is sourced from PubChem (CID 11685905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).