(2S)-N-[(4S,6S)-6-amino-5,5-dihydroxy-2,6-dimethyloctan-4-yl]-2-[[(2S)-2-(hexanoylamino)-3-methylbutanoyl]amino]-N',N'-dimethylpentanediamide

C28H55N5O6 — CID 74983342

About (2S)-N-[(4S,6S)-6-amino-5,5-dihydroxy-2,6-dimethyloctan-4-yl]-2-[[(2S)-2-(hexanoylamino)-3-methylbutanoyl]amino]-N',N'-dimethylpentanediamide

(2S)-N-[(4S,6S)-6-amino-5,5-dihydroxy-2,6-dimethyloctan-4-yl]-2-[[(2S)-2-(hexanoylamino)-3-methylbutanoyl]amino]-N',N'-dimethylpentanediamide (PubChem CID 74983342) has the molecular formula C28H55N5O6 and a molecular weight of 557.78 g/mol. Its IUPAC name is (2S)-N-[(4S,6S)-6-amino-5,5-dihydroxy-2,6-dimethyloctan-4-yl]-2-[[(2S)-2-(hexanoylamino)-3-methylbutanoyl]amino]-N',N'-dimethylpentanediamide.

Molecular Properties

• Compound Name: (2S)-N-[(4S,6S)-6-amino-5,5-dihydroxy-2,6-dimethyloctan-4-yl]-2-[[(2S)-2-(hexanoylamino)-3-methylbutanoyl]amino]-N',N'-dimethylpentanediamide
• PubChem CID: 74983342
• Molecular Formula: C28H55N5O6
• Molecular Weight: 557.78 g/mol
• Exact Mass: 557.42
• IUPAC Name: (2S)-N-[(4S,6S)-6-amino-5,5-dihydroxy-2,6-dimethyloctan-4-yl]-2-[[(2S)-2-(hexanoylamino)-3-methylbutanoyl]amino]-N',N'-dimethylpentanediamide
• SMILES: CCCCCC(=O)N[C@H](C(=O)N[C@@H](CCC(=O)N(C)C)C(=O)N[C@@H](CC(C)C)C(O)(O)[C@@](C)(N)CC)C(C)C
• InChI: InChI=1S/C28H55N5O6/c1-10-12-13-14-22(34)32-24(19(5)6)26(37)30-20(15-16-23(35)33(8)9)25(36)31-21(17-18(3)4)28(38,39)27(7,29)11-2/h18-21,24,38-39H,10-17,29H2,1-9H3,(H,30,37)(H,31,36)(H,32,34)/t20-,21-,24-,27-/m0/s1
• InChIKey: RZJLTFRYRFRXDL-GNDQFBHHSA-N
• XLogP: 1.40
• TPSA: 174.09 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.78
LogP ≤ 5	1.40
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(4S,6S)-6-amino-5,5-dihydroxy-2,6-dimethyloctan-4-yl]-2-[[(2S)-2-(hexanoylamino)-3-methylbutanoyl]amino]-N',N'-dimethylpentanediamide?

The IUPAC name of (2S)-N-[(4S,6S)-6-amino-5,5-dihydroxy-2,6-dimethyloctan-4-yl]-2-[[(2S)-2-(hexanoylamino)-3-methylbutanoyl]amino]-N',N'-dimethylpentanediamide (CID 74983342) is (2S)-N-[(4S,6S)-6-amino-5,5-dihydroxy-2,6-dimethyloctan-4-yl]-2-[[(2S)-2-(hexanoylamino)-3-methylbutanoyl]amino]-N',N'-dimethylpentanediamide.

What is the SMILES notation for (2S)-N-[(4S,6S)-6-amino-5,5-dihydroxy-2,6-dimethyloctan-4-yl]-2-[[(2S)-2-(hexanoylamino)-3-methylbutanoyl]amino]-N',N'-dimethylpentanediamide?

The canonical SMILES for (2S)-N-[(4S,6S)-6-amino-5,5-dihydroxy-2,6-dimethyloctan-4-yl]-2-[[(2S)-2-(hexanoylamino)-3-methylbutanoyl]amino]-N',N'-dimethylpentanediamide is CCCCCC(=O)N[C@H](C(=O)N[C@@H](CCC(=O)N(C)C)C(=O)N[C@@H](CC(C)C)C(O)(O)[C@@](C)(N)CC)C(C)C.

What is the InChIKey of (2S)-N-[(4S,6S)-6-amino-5,5-dihydroxy-2,6-dimethyloctan-4-yl]-2-[[(2S)-2-(hexanoylamino)-3-methylbutanoyl]amino]-N',N'-dimethylpentanediamide?

The InChIKey is RZJLTFRYRFRXDL-GNDQFBHHSA-N. The full InChI is InChI=1S/C28H55N5O6/c1-10-12-13-14-22(34)32-24(19(5)6)26(37)30-20(15-16-23(35)33(8)9)25(36)31-21(17-18(3)4)28(38,39)27(7,29)11-2/h18-21,24,38-39H,10-17,29H2,1-9H3,(H,30,37)(H,31,36)(H,32,34)/t20-,21-,24-,27-/m0/s1.

What are the key properties of (2S)-N-[(4S,6S)-6-amino-5,5-dihydroxy-2,6-dimethyloctan-4-yl]-2-[[(2S)-2-(hexanoylamino)-3-methylbutanoyl]amino]-N',N'-dimethylpentanediamide?

(2S)-N-[(4S,6S)-6-amino-5,5-dihydroxy-2,6-dimethyloctan-4-yl]-2-[[(2S)-2-(hexanoylamino)-3-methylbutanoyl]amino]-N',N'-dimethylpentanediamide has a molecular weight of 557.78 g/mol, XLogP of 1.40, 18 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(4S,6S)-6-amino-5,5-dihydroxy-2,6-dimethyloctan-4-yl]-2-[[(2S)-2-(hexanoylamino)-3-methylbutanoyl]amino]-N',N'-dimethylpentanediamide is sourced from PubChem (CID 74983342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).