4-[11-[[(1S)-1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-(2-oxopropylamino)ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]-11-oxoundecoxy]benzoic acid

C44H71N5O17 — CID 130250639

About 4-[11-[[(1S)-1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-(2-oxopropylamino)ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]-11-oxoundecoxy]benzoic acid

4-[11-[[(1S)-1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-(2-oxopropylamino)ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]-11-oxoundecoxy]benzoic acid (PubChem CID 130250639) has the molecular formula C44H71N5O17 and a molecular weight of 942.07 g/mol. Its IUPAC name is 4-[11-[[(1S)-1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-(2-oxopropylamino)ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]-11-oxoundecoxy]benzoic acid.

Molecular Properties

• Compound Name: 4-[11-[[(1S)-1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-(2-oxopropylamino)ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]-11-oxoundecoxy]benzoic acid
• PubChem CID: 130250639
• Molecular Formula: C44H71N5O17
• Molecular Weight: 942.07 g/mol
• Exact Mass: 941.48
• IUPAC Name: 4-[11-[[(1S)-1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-(2-oxopropylamino)ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]-11-oxoundecoxy]benzoic acid
• SMILES: CC(=O)CNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCOc1ccc(C(=O)O)cc1)C(=O)O
• InChI: InChI=1S/C44H71N5O17/c1-34(50)30-48-42(55)33-65-29-26-62-23-19-47-41(54)32-64-28-25-61-22-18-46-40(53)31-63-27-24-60-21-17-45-38(51)16-15-37(44(58)59)49-39(52)10-8-6-4-2-3-5-7-9-20-66-36-13-11-35(12-14-36)43(56)57/h11-14,37H,2-10,15-33H2,1H3,(H,45,51)(H,46,53)(H,47,54)(H,48,55)(H,49,52)(H,56,57)(H,58,59)/t37-/m0/s1
• InChIKey: CJPKJYMFTLPCFR-QNGWXLTQSA-N
• XLogP: 0.78
• TPSA: 301.78 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 44
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	942.07
LogP ≤ 5	0.78
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[11-[[(1S)-1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-(2-oxopropylamino)ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]-11-oxoundecoxy]benzoic acid?

The IUPAC name of 4-[11-[[(1S)-1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-(2-oxopropylamino)ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]-11-oxoundecoxy]benzoic acid (CID 130250639) is 4-[11-[[(1S)-1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-(2-oxopropylamino)ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]-11-oxoundecoxy]benzoic acid.

What is the SMILES notation for 4-[11-[[(1S)-1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-(2-oxopropylamino)ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]-11-oxoundecoxy]benzoic acid?

The canonical SMILES for 4-[11-[[(1S)-1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-(2-oxopropylamino)ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]-11-oxoundecoxy]benzoic acid is CC(=O)CNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCOc1ccc(C(=O)O)cc1)C(=O)O.

What is the InChIKey of 4-[11-[[(1S)-1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-(2-oxopropylamino)ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]-11-oxoundecoxy]benzoic acid?

The InChIKey is CJPKJYMFTLPCFR-QNGWXLTQSA-N. The full InChI is InChI=1S/C44H71N5O17/c1-34(50)30-48-42(55)33-65-29-26-62-23-19-47-41(54)32-64-28-25-61-22-18-46-40(53)31-63-27-24-60-21-17-45-38(51)16-15-37(44(58)59)49-39(52)10-8-6-4-2-3-5-7-9-20-66-36-13-11-35(12-14-36)43(56)57/h11-14,37H,2-10,15-33H2,1H3,(H,45,51)(H,46,53)(H,47,54)(H,48,55)(H,49,52)(H,56,57)(H,58,59)/t37-/m0/s1.

What are the key properties of 4-[11-[[(1S)-1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-(2-oxopropylamino)ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]-11-oxoundecoxy]benzoic acid?

4-[11-[[(1S)-1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-(2-oxopropylamino)ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]-11-oxoundecoxy]benzoic acid has a molecular weight of 942.07 g/mol, XLogP of 0.78, 44 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[11-[[(1S)-1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-(2-oxopropylamino)ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]-11-oxoundecoxy]benzoic acid is sourced from PubChem (CID 130250639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).