(2R)-2-[3-[2-[2-[5-[2-[2-[(5-bromo-4-oxopentyl)amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxopentadecanedioic acid

C36H61BrN2O13 — CID 148524073

About (2R)-2-[3-[2-[2-[5-[2-[2-[(5-bromo-4-oxopentyl)amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxopentadecanedioic acid

(2R)-2-[3-[2-[2-[5-[2-[2-[(5-bromo-4-oxopentyl)amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxopentadecanedioic acid (PubChem CID 148524073) has the molecular formula C36H61BrN2O13 and a molecular weight of 809.79 g/mol. Its IUPAC name is (2R)-2-[3-[2-[2-[5-[2-[2-[(5-bromo-4-oxopentyl)amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxopentadecanedioic acid.

Molecular Properties

• Compound Name: (2R)-2-[3-[2-[2-[5-[2-[2-[(5-bromo-4-oxopentyl)amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxopentadecanedioic acid
• PubChem CID: 148524073
• Molecular Formula: C36H61BrN2O13
• Molecular Weight: 809.79 g/mol
• Exact Mass: 808.34
• IUPAC Name: (2R)-2-[3-[2-[2-[5-[2-[2-[(5-bromo-4-oxopentyl)amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxopentadecanedioic acid
• SMILES: O=C(O)CCCCCCCCCCC(=O)C[C@@H](CCC(=O)NCCOCCOCC(=O)CCCOCCOCC(=O)NCCCC(=O)CBr)C(=O)O
• InChI: InChI=1S/C36H61BrN2O13/c37-26-31(41)12-9-17-38-34(44)28-52-24-21-49-19-10-13-32(42)27-51-23-22-50-20-18-39-33(43)16-15-29(36(47)48)25-30(40)11-7-5-3-1-2-4-6-8-14-35(45)46/h29H,1-28H2,(H,38,44)(H,39,43)(H,45,46)(H,47,48)/t29-/m1/s1
• InChIKey: MOZFQKKYRQMNIK-GDLZYMKVSA-N
• XLogP: 3.80
• TPSA: 220.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 39
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	809.79
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-[2-[2-[5-[2-[2-[(5-bromo-4-oxopentyl)amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxopentadecanedioic acid?

The IUPAC name of (2R)-2-[3-[2-[2-[5-[2-[2-[(5-bromo-4-oxopentyl)amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxopentadecanedioic acid (CID 148524073) is (2R)-2-[3-[2-[2-[5-[2-[2-[(5-bromo-4-oxopentyl)amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxopentadecanedioic acid.

What is the SMILES notation for (2R)-2-[3-[2-[2-[5-[2-[2-[(5-bromo-4-oxopentyl)amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxopentadecanedioic acid?

The canonical SMILES for (2R)-2-[3-[2-[2-[5-[2-[2-[(5-bromo-4-oxopentyl)amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxopentadecanedioic acid is O=C(O)CCCCCCCCCCC(=O)C[C@@H](CCC(=O)NCCOCCOCC(=O)CCCOCCOCC(=O)NCCCC(=O)CBr)C(=O)O.

What is the InChIKey of (2R)-2-[3-[2-[2-[5-[2-[2-[(5-bromo-4-oxopentyl)amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxopentadecanedioic acid?

The InChIKey is MOZFQKKYRQMNIK-GDLZYMKVSA-N. The full InChI is InChI=1S/C36H61BrN2O13/c37-26-31(41)12-9-17-38-34(44)28-52-24-21-49-19-10-13-32(42)27-51-23-22-50-20-18-39-33(43)16-15-29(36(47)48)25-30(40)11-7-5-3-1-2-4-6-8-14-35(45)46/h29H,1-28H2,(H,38,44)(H,39,43)(H,45,46)(H,47,48)/t29-/m1/s1.

What are the key properties of (2R)-2-[3-[2-[2-[5-[2-[2-[(5-bromo-4-oxopentyl)amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxopentadecanedioic acid?

(2R)-2-[3-[2-[2-[5-[2-[2-[(5-bromo-4-oxopentyl)amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxopentadecanedioic acid has a molecular weight of 809.79 g/mol, XLogP of 3.80, 39 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[3-[2-[2-[5-[2-[2-[(5-bromo-4-oxopentyl)amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxopentadecanedioic acid is sourced from PubChem (CID 148524073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).