(2R)-9-[2-[2-[[2-[2-[2-[[(4R)-4-carboxy-6-oxoheptanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]-2-[3-(1H-imidazol-5-yl)-2-oxopropyl]-8-oxononanoic acid

C33H52N4O13 — CID 158378558

About (2R)-9-[2-[2-[[2-[2-[2-[[(4R)-4-carboxy-6-oxoheptanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]-2-[3-(1H-imidazol-5-yl)-2-oxopropyl]-8-oxononanoic acid

(2R)-9-[2-[2-[[2-[2-[2-[[(4R)-4-carboxy-6-oxoheptanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]-2-[3-(1H-imidazol-5-yl)-2-oxopropyl]-8-oxononanoic acid (PubChem CID 158378558) has the molecular formula C33H52N4O13 and a molecular weight of 712.79 g/mol. Its IUPAC name is (2R)-9-[2-[2-[[2-[2-[2-[[(4R)-4-carboxy-6-oxoheptanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]-2-[3-(1H-imidazol-5-yl)-2-oxopropyl]-8-oxononanoic acid.

Molecular Properties

• Compound Name: (2R)-9-[2-[2-[[2-[2-[2-[[(4R)-4-carboxy-6-oxoheptanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]-2-[3-(1H-imidazol-5-yl)-2-oxopropyl]-8-oxononanoic acid
• PubChem CID: 158378558
• Molecular Formula: C33H52N4O13
• Molecular Weight: 712.79 g/mol
• Exact Mass: 712.35
• IUPAC Name: (2R)-9-[2-[2-[[2-[2-[2-[[(4R)-4-carboxy-6-oxoheptanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]-2-[3-(1H-imidazol-5-yl)-2-oxopropyl]-8-oxononanoic acid
• SMILES: CC(=O)CC(CCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)CCCCC[C@H](CC(=O)Cc1cnc[nH]1)C(=O)O)C(=O)O
• InChI: InChI=1S/C33H52N4O13/c1-24(38)17-26(33(45)46)7-8-30(41)35-9-11-47-14-16-50-22-31(42)36-10-12-48-13-15-49-21-28(39)6-4-2-3-5-25(32(43)44)18-29(40)19-27-20-34-23-37-27/h20,23,25-26H,2-19,21-22H2,1H3,(H,34,37)(H,35,41)(H,36,42)(H,43,44)(H,45,46)/t25-,26?/m1/s1
• InChIKey: LUNNKLIINMYYMF-DCWQJPKNSA-N
• XLogP: 0.89
• TPSA: 249.61 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 33
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.79
LogP ≤ 5	0.89
H-Bond Donors ≤ 5	5
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)-9-[2-[2-[[2-[2-[2-[[(4R)-4-carboxy-6-oxoheptanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]-2-[3-(1H-imidazol-5-yl)-2-oxopropyl]-8-oxononanoic acid?

The IUPAC name of (2R)-9-[2-[2-[[2-[2-[2-[[(4R)-4-carboxy-6-oxoheptanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]-2-[3-(1H-imidazol-5-yl)-2-oxopropyl]-8-oxononanoic acid (CID 158378558) is (2R)-9-[2-[2-[[2-[2-[2-[[(4R)-4-carboxy-6-oxoheptanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]-2-[3-(1H-imidazol-5-yl)-2-oxopropyl]-8-oxononanoic acid.

What is the SMILES notation for (2R)-9-[2-[2-[[2-[2-[2-[[(4R)-4-carboxy-6-oxoheptanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]-2-[3-(1H-imidazol-5-yl)-2-oxopropyl]-8-oxononanoic acid?

The canonical SMILES for (2R)-9-[2-[2-[[2-[2-[2-[[(4R)-4-carboxy-6-oxoheptanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]-2-[3-(1H-imidazol-5-yl)-2-oxopropyl]-8-oxononanoic acid is CC(=O)CC(CCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)CCCCC[C@H](CC(=O)Cc1cnc[nH]1)C(=O)O)C(=O)O.

What is the InChIKey of (2R)-9-[2-[2-[[2-[2-[2-[[(4R)-4-carboxy-6-oxoheptanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]-2-[3-(1H-imidazol-5-yl)-2-oxopropyl]-8-oxononanoic acid?

The InChIKey is LUNNKLIINMYYMF-DCWQJPKNSA-N. The full InChI is InChI=1S/C33H52N4O13/c1-24(38)17-26(33(45)46)7-8-30(41)35-9-11-47-14-16-50-22-31(42)36-10-12-48-13-15-49-21-28(39)6-4-2-3-5-25(32(43)44)18-29(40)19-27-20-34-23-37-27/h20,23,25-26H,2-19,21-22H2,1H3,(H,34,37)(H,35,41)(H,36,42)(H,43,44)(H,45,46)/t25-,26?/m1/s1.

What are the key properties of (2R)-9-[2-[2-[[2-[2-[2-[[(4R)-4-carboxy-6-oxoheptanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]-2-[3-(1H-imidazol-5-yl)-2-oxopropyl]-8-oxononanoic acid?

(2R)-9-[2-[2-[[2-[2-[2-[[(4R)-4-carboxy-6-oxoheptanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]-2-[3-(1H-imidazol-5-yl)-2-oxopropyl]-8-oxononanoic acid has a molecular weight of 712.79 g/mol, XLogP of 0.89, 33 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-9-[2-[2-[[2-[2-[2-[[(4R)-4-carboxy-6-oxoheptanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]-2-[3-(1H-imidazol-5-yl)-2-oxopropyl]-8-oxononanoic acid is sourced from PubChem (CID 158378558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).