(2R)-2-[6-[2-[5-[2-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]-3-oxohexyl]-4-oxohenicosanedioic acid

C47H83NO15 — CID 148552673

About (2R)-2-[6-[2-[5-[2-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]-3-oxohexyl]-4-oxohenicosanedioic acid

(2R)-2-[6-[2-[5-[2-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]-3-oxohexyl]-4-oxohenicosanedioic acid (PubChem CID 148552673) has the molecular formula C47H83NO15 and a molecular weight of 902.17 g/mol. Its IUPAC name is (2R)-2-[6-[2-[5-[2-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]-3-oxohexyl]-4-oxohenicosanedioic acid.

Molecular Properties

• Compound Name: (2R)-2-[6-[2-[5-[2-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]-3-oxohexyl]-4-oxohenicosanedioic acid
• PubChem CID: 148552673
• Molecular Formula: C47H83NO15
• Molecular Weight: 902.17 g/mol
• Exact Mass: 901.58
• IUPAC Name: (2R)-2-[6-[2-[5-[2-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]-3-oxohexyl]-4-oxohenicosanedioic acid
• SMILES: CC(C)C(=O)COCCOCCNC(=O)COCCOCCCC(=O)COCCOCCCC(=O)CC[C@H](CC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O
• InChI: InChI=1S/C47H83NO15/c1-39(2)44(52)37-62-33-31-60-28-25-48-45(53)38-63-34-30-59-27-18-21-43(51)36-61-32-29-58-26-17-20-41(49)24-23-40(47(56)57)35-42(50)19-15-13-11-9-7-5-3-4-6-8-10-12-14-16-22-46(54)55/h39-40H,3-38H2,1-2H3,(H,48,53)(H,54,55)(H,56,57)/t40-/m1/s1
• InChIKey: MTLSUILECWPBBD-RRHRGVEJSA-N
• XLogP: 6.89
• TPSA: 227.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 50
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	902.17
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[6-[2-[5-[2-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]-3-oxohexyl]-4-oxohenicosanedioic acid?

The IUPAC name of (2R)-2-[6-[2-[5-[2-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]-3-oxohexyl]-4-oxohenicosanedioic acid (CID 148552673) is (2R)-2-[6-[2-[5-[2-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]-3-oxohexyl]-4-oxohenicosanedioic acid.

What is the SMILES notation for (2R)-2-[6-[2-[5-[2-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]-3-oxohexyl]-4-oxohenicosanedioic acid?

The canonical SMILES for (2R)-2-[6-[2-[5-[2-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]-3-oxohexyl]-4-oxohenicosanedioic acid is CC(C)C(=O)COCCOCCNC(=O)COCCOCCCC(=O)COCCOCCCC(=O)CC[C@H](CC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O.

What is the InChIKey of (2R)-2-[6-[2-[5-[2-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]-3-oxohexyl]-4-oxohenicosanedioic acid?

The InChIKey is MTLSUILECWPBBD-RRHRGVEJSA-N. The full InChI is InChI=1S/C47H83NO15/c1-39(2)44(52)37-62-33-31-60-28-25-48-45(53)38-63-34-30-59-27-18-21-43(51)36-61-32-29-58-26-17-20-41(49)24-23-40(47(56)57)35-42(50)19-15-13-11-9-7-5-3-4-6-8-10-12-14-16-22-46(54)55/h39-40H,3-38H2,1-2H3,(H,48,53)(H,54,55)(H,56,57)/t40-/m1/s1.

What are the key properties of (2R)-2-[6-[2-[5-[2-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]-3-oxohexyl]-4-oxohenicosanedioic acid?

(2R)-2-[6-[2-[5-[2-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]-3-oxohexyl]-4-oxohenicosanedioic acid has a molecular weight of 902.17 g/mol, XLogP of 6.89, 50 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[6-[2-[5-[2-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]-3-oxohexyl]-4-oxohenicosanedioic acid is sourced from PubChem (CID 148552673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).