2-[[2-[[2-[[2-[[2-[[5-amino-2-[[2-[[2-(3-hydroxydodecanoylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid

C56H103N9O13 — CID 163137253

About 2-[[2-[[2-[[2-[[2-[[5-amino-2-[[2-[[2-(3-hydroxydodecanoylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid

2-[[2-[[2-[[2-[[2-[[5-amino-2-[[2-[[2-(3-hydroxydodecanoylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid (PubChem CID 163137253) has the molecular formula C56H103N9O13 and a molecular weight of 1110.49 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-[[2-[[5-amino-2-[[2-[[2-(3-hydroxydodecanoylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[[2-[[2-[[5-amino-2-[[2-[[2-(3-hydroxydodecanoylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
• PubChem CID: 163137253
• Molecular Formula: C56H103N9O13
• Molecular Weight: 1110.49 g/mol
• Exact Mass: 1109.77
• IUPAC Name: 2-[[2-[[2-[[2-[[2-[[5-amino-2-[[2-[[2-(3-hydroxydodecanoylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
• SMILES: CCCCCCCCCC(O)CC(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)O)C(C)CC
• InChI: InChI=1S/C56H103N9O13/c1-14-16-17-18-19-20-21-22-38(67)30-47(69)58-40(25-32(3)4)50(71)61-41(26-33(5)6)51(72)59-39(23-24-46(57)68)49(70)60-42(27-34(7)8)53(74)64-45(31-66)54(75)65-48(37(13)15-2)55(76)62-43(28-35(9)10)52(73)63-44(56(77)78)29-36(11)12/h32-45,48,66-67H,14-31H2,1-13H3,(H2,57,68)(H,58,69)(H,59,72)(H,60,70)(H,61,71)(H,62,76)(H,63,73)(H,64,74)(H,65,75)(H,77,78)
• InChIKey: IKZMQODPBFEJGI-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 353.65 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 12
• Rotatable Bonds: 42
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1110.49
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[[2-[[2-[[5-amino-2-[[2-[[2-(3-hydroxydodecanoylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid?

The IUPAC name of 2-[[2-[[2-[[2-[[2-[[5-amino-2-[[2-[[2-(3-hydroxydodecanoylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid (CID 163137253) is 2-[[2-[[2-[[2-[[2-[[5-amino-2-[[2-[[2-(3-hydroxydodecanoylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid.

What is the SMILES notation for 2-[[2-[[2-[[2-[[2-[[5-amino-2-[[2-[[2-(3-hydroxydodecanoylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid?

The canonical SMILES for 2-[[2-[[2-[[2-[[2-[[5-amino-2-[[2-[[2-(3-hydroxydodecanoylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid is CCCCCCCCCC(O)CC(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)O)C(C)CC.

What is the InChIKey of 2-[[2-[[2-[[2-[[2-[[5-amino-2-[[2-[[2-(3-hydroxydodecanoylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid?

The InChIKey is IKZMQODPBFEJGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H103N9O13/c1-14-16-17-18-19-20-21-22-38(67)30-47(69)58-40(25-32(3)4)50(71)61-41(26-33(5)6)51(72)59-39(23-24-46(57)68)49(70)60-42(27-34(7)8)53(74)64-45(31-66)54(75)65-48(37(13)15-2)55(76)62-43(28-35(9)10)52(73)63-44(56(77)78)29-36(11)12/h32-45,48,66-67H,14-31H2,1-13H3,(H2,57,68)(H,58,69)(H,59,72)(H,60,70)(H,61,71)(H,62,76)(H,63,73)(H,64,74)(H,65,75)(H,77,78).

What are the key properties of 2-[[2-[[2-[[2-[[2-[[5-amino-2-[[2-[[2-(3-hydroxydodecanoylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid?

2-[[2-[[2-[[2-[[2-[[5-amino-2-[[2-[[2-(3-hydroxydodecanoylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid has a molecular weight of 1110.49 g/mol, XLogP of 3.38, 42 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[[2-[[2-[[5-amino-2-[[2-[[2-(3-hydroxydodecanoylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 163137253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).