(2S)-2-(tert-butylamino)-8-[2-[2-[2-[2-[5-[2-(3,3-dimethyl-2-oxobutoxy)ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-5-oxooctanoic acid

C33H60N2O12 — CID 157234490

About (2S)-2-(tert-butylamino)-8-[2-[2-[2-[2-[5-[2-(3,3-dimethyl-2-oxobutoxy)ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-5-oxooctanoic acid

(2S)-2-(tert-butylamino)-8-[2-[2-[2-[2-[5-[2-(3,3-dimethyl-2-oxobutoxy)ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-5-oxooctanoic acid (PubChem CID 157234490) has the molecular formula C33H60N2O12 and a molecular weight of 676.84 g/mol. Its IUPAC name is (2S)-2-(tert-butylamino)-8-[2-[2-[2-[2-[5-[2-(3,3-dimethyl-2-oxobutoxy)ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-5-oxooctanoic acid.

Molecular Properties

• Compound Name: (2S)-2-(tert-butylamino)-8-[2-[2-[2-[2-[5-[2-(3,3-dimethyl-2-oxobutoxy)ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-5-oxooctanoic acid
• PubChem CID: 157234490
• Molecular Formula: C33H60N2O12
• Molecular Weight: 676.84 g/mol
• Exact Mass: 676.41
• IUPAC Name: (2S)-2-(tert-butylamino)-8-[2-[2-[2-[2-[5-[2-(3,3-dimethyl-2-oxobutoxy)ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-5-oxooctanoic acid
• SMILES: CC(C)(C)N[C@@H](CCC(=O)CCCOCCOCC(=O)NCCOCCOCC(=O)CCCOCCOCC(=O)C(C)(C)C)C(=O)O
• InChI: InChI=1S/C33H60N2O12/c1-32(2,3)29(38)24-46-21-17-43-15-8-10-27(37)23-45-20-19-44-16-13-34-30(39)25-47-22-18-42-14-7-9-26(36)11-12-28(31(40)41)35-33(4,5)6/h28,35H,7-25H2,1-6H3,(H,34,39)(H,40,41)/t28-/m0/s1
• InChIKey: WRJGMEWOKOKYSU-NDEPHWFRSA-N
• XLogP: 2.14
• TPSA: 185.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 31
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.84
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	3
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 (2S)-2-(tert-butylamino)-8-[2-[2-[2-[2-[5-[2-(3,3-dimethyl-2-oxobutoxy)ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-5-oxooctanoic acid?

The IUPAC name of (2S)-2-(tert-butylamino)-8-[2-[2-[2-[2-[5-[2-(3,3-dimethyl-2-oxobutoxy)ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-5-oxooctanoic acid (CID 157234490) is (2S)-2-(tert-butylamino)-8-[2-[2-[2-[2-[5-[2-(3,3-dimethyl-2-oxobutoxy)ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-5-oxooctanoic acid.

What is the SMILES notation for (2S)-2-(tert-butylamino)-8-[2-[2-[2-[2-[5-[2-(3,3-dimethyl-2-oxobutoxy)ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-5-oxooctanoic acid?

The canonical SMILES for (2S)-2-(tert-butylamino)-8-[2-[2-[2-[2-[5-[2-(3,3-dimethyl-2-oxobutoxy)ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-5-oxooctanoic acid is CC(C)(C)N[C@@H](CCC(=O)CCCOCCOCC(=O)NCCOCCOCC(=O)CCCOCCOCC(=O)C(C)(C)C)C(=O)O.

What is the InChIKey of (2S)-2-(tert-butylamino)-8-[2-[2-[2-[2-[5-[2-(3,3-dimethyl-2-oxobutoxy)ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-5-oxooctanoic acid?

The InChIKey is WRJGMEWOKOKYSU-NDEPHWFRSA-N. The full InChI is InChI=1S/C33H60N2O12/c1-32(2,3)29(38)24-46-21-17-43-15-8-10-27(37)23-45-20-19-44-16-13-34-30(39)25-47-22-18-42-14-7-9-26(36)11-12-28(31(40)41)35-33(4,5)6/h28,35H,7-25H2,1-6H3,(H,34,39)(H,40,41)/t28-/m0/s1.

What are the key properties of (2S)-2-(tert-butylamino)-8-[2-[2-[2-[2-[5-[2-(3,3-dimethyl-2-oxobutoxy)ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-5-oxooctanoic acid?

(2S)-2-(tert-butylamino)-8-[2-[2-[2-[2-[5-[2-(3,3-dimethyl-2-oxobutoxy)ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-5-oxooctanoic acid has a molecular weight of 676.84 g/mol, XLogP of 2.14, 31 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(tert-butylamino)-8-[2-[2-[2-[2-[5-[2-(3,3-dimethyl-2-oxobutoxy)ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-5-oxooctanoic acid is sourced from PubChem (CID 157234490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).