(2R)-2-[4-[[2-[2-[2-[[2-[2-(7-acetamido-7-carboxy-4-oxoheptoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]butyl]-6-(1H-imidazol-5-yl)-4-oxohexanoic acid

C33H53N5O13 — CID 160861546

About (2R)-2-[4-[[2-[2-[2-[[2-[2-(7-acetamido-7-carboxy-4-oxoheptoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]butyl]-6-(1H-imidazol-5-yl)-4-oxohexanoic acid

(2R)-2-[4-[[2-[2-[2-[[2-[2-(7-acetamido-7-carboxy-4-oxoheptoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]butyl]-6-(1H-imidazol-5-yl)-4-oxohexanoic acid (PubChem CID 160861546) has the molecular formula C33H53N5O13 and a molecular weight of 727.81 g/mol. Its IUPAC name is (2R)-2-[4-[[2-[2-[2-[[2-[2-(7-acetamido-7-carboxy-4-oxoheptoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]butyl]-6-(1H-imidazol-5-yl)-4-oxohexanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[4-[[2-[2-[2-[[2-[2-(7-acetamido-7-carboxy-4-oxoheptoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]butyl]-6-(1H-imidazol-5-yl)-4-oxohexanoic acid
• PubChem CID: 160861546
• Molecular Formula: C33H53N5O13
• Molecular Weight: 727.81 g/mol
• Exact Mass: 727.36
• IUPAC Name: (2R)-2-[4-[[2-[2-[2-[[2-[2-(7-acetamido-7-carboxy-4-oxoheptoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]butyl]-6-(1H-imidazol-5-yl)-4-oxohexanoic acid
• SMILES: CC(=O)NC(CCC(=O)CCCOCCOCC(=O)NCCOCCOCC(=O)NCCCC[C@H](CC(=O)CCc1cnc[nH]1)C(=O)O)C(=O)O
• InChI: InChI=1S/C33H53N5O13/c1-24(39)38-29(33(46)47)10-9-27(40)6-4-13-48-15-17-50-22-31(43)36-12-14-49-16-18-51-21-30(42)35-11-3-2-5-25(32(44)45)19-28(41)8-7-26-20-34-23-37-26/h20,23,25,29H,2-19,21-22H2,1H3,(H,34,37)(H,35,42)(H,36,43)(H,38,39)(H,44,45)(H,46,47)/t25-,29?/m1/s1
• InChIKey: MHJBMKKAQQNWRO-MIJJZIGMSA-N
• XLogP: 0.19
• TPSA: 261.64 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 33
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	727.81
LogP ≤ 5	0.19
H-Bond Donors ≤ 5	6
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 (2R)-2-[4-[[2-[2-[2-[[2-[2-(7-acetamido-7-carboxy-4-oxoheptoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]butyl]-6-(1H-imidazol-5-yl)-4-oxohexanoic acid?

The IUPAC name of (2R)-2-[4-[[2-[2-[2-[[2-[2-(7-acetamido-7-carboxy-4-oxoheptoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]butyl]-6-(1H-imidazol-5-yl)-4-oxohexanoic acid (CID 160861546) is (2R)-2-[4-[[2-[2-[2-[[2-[2-(7-acetamido-7-carboxy-4-oxoheptoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]butyl]-6-(1H-imidazol-5-yl)-4-oxohexanoic acid.

What is the SMILES notation for (2R)-2-[4-[[2-[2-[2-[[2-[2-(7-acetamido-7-carboxy-4-oxoheptoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]butyl]-6-(1H-imidazol-5-yl)-4-oxohexanoic acid?

The canonical SMILES for (2R)-2-[4-[[2-[2-[2-[[2-[2-(7-acetamido-7-carboxy-4-oxoheptoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]butyl]-6-(1H-imidazol-5-yl)-4-oxohexanoic acid is CC(=O)NC(CCC(=O)CCCOCCOCC(=O)NCCOCCOCC(=O)NCCCC[C@H](CC(=O)CCc1cnc[nH]1)C(=O)O)C(=O)O.

What is the InChIKey of (2R)-2-[4-[[2-[2-[2-[[2-[2-(7-acetamido-7-carboxy-4-oxoheptoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]butyl]-6-(1H-imidazol-5-yl)-4-oxohexanoic acid?

The InChIKey is MHJBMKKAQQNWRO-MIJJZIGMSA-N. The full InChI is InChI=1S/C33H53N5O13/c1-24(39)38-29(33(46)47)10-9-27(40)6-4-13-48-15-17-50-22-31(43)36-12-14-49-16-18-51-21-30(42)35-11-3-2-5-25(32(44)45)19-28(41)8-7-26-20-34-23-37-26/h20,23,25,29H,2-19,21-22H2,1H3,(H,34,37)(H,35,42)(H,36,43)(H,38,39)(H,44,45)(H,46,47)/t25-,29?/m1/s1.

What are the key properties of (2R)-2-[4-[[2-[2-[2-[[2-[2-(7-acetamido-7-carboxy-4-oxoheptoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]butyl]-6-(1H-imidazol-5-yl)-4-oxohexanoic acid?

(2R)-2-[4-[[2-[2-[2-[[2-[2-(7-acetamido-7-carboxy-4-oxoheptoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]butyl]-6-(1H-imidazol-5-yl)-4-oxohexanoic acid has a molecular weight of 727.81 g/mol, XLogP of 0.19, 33 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[4-[[2-[2-[2-[[2-[2-(7-acetamido-7-carboxy-4-oxoheptoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]butyl]-6-(1H-imidazol-5-yl)-4-oxohexanoic acid is sourced from PubChem (CID 160861546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).