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

C43H77N7O9 — CID 169492533

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

[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[2-(dodecanoylamino)-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentyl] acetate (PubChem CID 169492533) has the molecular formula C43H77N7O9 and a molecular weight of 836.13 g/mol. Its IUPAC name is [(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[2-(dodecanoylamino)-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentyl] acetate.

Molecular Properties

• Compound Name: [(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[2-(dodecanoylamino)-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentyl] acetate
• PubChem CID: 169492533
• Molecular Formula: C43H77N7O9
• Molecular Weight: 836.13 g/mol
• Exact Mass: 835.58
• IUPAC Name: [(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[2-(dodecanoylamino)-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]propanoyl]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)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](COC(C)=O)CC(C)C
• InChI: InChI=1S/C43H77N7O9/c1-10-11-12-13-14-15-16-17-18-21-37(53)49-43(8,9)42(58)50-24-19-20-35(50)41(57)48-34(26-29(4)5)40(56)45-30(6)38(54)47-33(22-23-36(44)52)39(55)46-32(25-28(2)3)27-59-31(7)51/h28-30,32-35H,10-27H2,1-9H3,(H2,44,52)(H,45,56)(H,46,55)(H,47,54)(H,48,57)(H,49,53)/t30-,32-,33-,34-,35-/m0/s1
• InChIKey: OWRFSPPPFYZQSO-BLRSMAGHSA-N
• XLogP: 3.67
• TPSA: 235.20 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 29
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	836.13
LogP ≤ 5	3.67
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-[[(2S)-2-[[(2S)-2-[[(2S)-1-[2-(dodecanoylamino)-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentyl] acetate?

The IUPAC name of [(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[2-(dodecanoylamino)-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentyl] acetate (CID 169492533) is [(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[2-(dodecanoylamino)-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentyl] acetate.

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

The canonical SMILES for [(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[2-(dodecanoylamino)-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]propanoyl]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)N[C@@H](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-[[(2S)-2-[[(2S)-2-[[(2S)-1-[2-(dodecanoylamino)-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentyl] acetate?

The InChIKey is OWRFSPPPFYZQSO-BLRSMAGHSA-N. The full InChI is InChI=1S/C43H77N7O9/c1-10-11-12-13-14-15-16-17-18-21-37(53)49-43(8,9)42(58)50-24-19-20-35(50)41(57)48-34(26-29(4)5)40(56)45-30(6)38(54)47-33(22-23-36(44)52)39(55)46-32(25-28(2)3)27-59-31(7)51/h28-30,32-35H,10-27H2,1-9H3,(H2,44,52)(H,45,56)(H,46,55)(H,47,54)(H,48,57)(H,49,53)/t30-,32-,33-,34-,35-/m0/s1.

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

[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[2-(dodecanoylamino)-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentyl] acetate has a molecular weight of 836.13 g/mol, XLogP of 3.67, 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-[[(2S)-2-[[(2S)-2-[[(2S)-1-[2-(dodecanoylamino)-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentyl] acetate is sourced from PubChem (CID 169492533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).