[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-2-[[(2S)-1-[2-(dodecanoylamino)-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentyl] acetate

C44H79N7O9 — CID 169492532

About [(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-2-[[(2S)-1-[2-(dodecanoylamino)-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentyl] acetate

[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-2-[[(2S)-1-[2-(dodecanoylamino)-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentyl] acetate (PubChem CID 169492532) has the molecular formula C44H79N7O9 and a molecular weight of 850.16 g/mol. Its IUPAC name is [(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-2-[[(2S)-1-[2-(dodecanoylamino)-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentyl] acetate.

Molecular Properties

• Compound Name: [(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-2-[[(2S)-1-[2-(dodecanoylamino)-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentyl] acetate
• PubChem CID: 169492532
• Molecular Formula: C44H79N7O9
• Molecular Weight: 850.16 g/mol
• Exact Mass: 849.59
• IUPAC Name: [(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-2-[[(2S)-1-[2-(dodecanoylamino)-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentyl] acetate
• SMILES: CCCCCCCCCCCC(=O)NC(C)(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](COC(C)=O)CC(C)C
• InChI: InChI=1S/C44H79N7O9/c1-11-12-13-14-15-16-17-18-19-22-37(54)49-44(9,10)42(59)51-25-20-21-35(51)40(57)47-34(27-30(4)5)39(56)50-43(7,8)41(58)48-33(23-24-36(45)53)38(55)46-32(26-29(2)3)28-60-31(6)52/h29-30,32-35H,11-28H2,1-10H3,(H2,45,53)(H,46,55)(H,47,57)(H,48,58)(H,49,54)(H,50,56)/t32-,33-,34-,35-/m0/s1
• InChIKey: MLDLFKPDQMBNAD-BBACVFHCSA-N
• XLogP: 4.06
• TPSA: 235.20 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 29
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	850.16
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-2-[[(2S)-1-[2-(dodecanoylamino)-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentyl] acetate?

The IUPAC name of [(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-2-[[(2S)-1-[2-(dodecanoylamino)-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentyl] acetate (CID 169492532) is [(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-2-[[(2S)-1-[2-(dodecanoylamino)-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentyl] acetate.

What is the SMILES notation for [(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-2-[[(2S)-1-[2-(dodecanoylamino)-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentyl] acetate?

The canonical SMILES for [(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-2-[[(2S)-1-[2-(dodecanoylamino)-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentyl] acetate is CCCCCCCCCCCC(=O)NC(C)(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](COC(C)=O)CC(C)C.

What is the InChIKey of [(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-2-[[(2S)-1-[2-(dodecanoylamino)-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentyl] acetate?

The InChIKey is MLDLFKPDQMBNAD-BBACVFHCSA-N. The full InChI is InChI=1S/C44H79N7O9/c1-11-12-13-14-15-16-17-18-19-22-37(54)49-44(9,10)42(59)51-25-20-21-35(51)40(57)47-34(27-30(4)5)39(56)50-43(7,8)41(58)48-33(23-24-36(45)53)38(55)46-32(26-29(2)3)28-60-31(6)52/h29-30,32-35H,11-28H2,1-10H3,(H2,45,53)(H,46,55)(H,47,57)(H,48,58)(H,49,54)(H,50,56)/t32-,33-,34-,35-/m0/s1.

What are the key properties of [(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-2-[[(2S)-1-[2-(dodecanoylamino)-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentyl] acetate?

[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-2-[[(2S)-1-[2-(dodecanoylamino)-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentyl] acetate has a molecular weight of 850.16 g/mol, XLogP of 4.06, 29 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-2-[[(2S)-1-[2-(dodecanoylamino)-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentyl] acetate is sourced from PubChem (CID 169492532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).