(2R,6S)-2-[4-[[2-[2-[2-[[2-[2-[(7S)-7-carboxy-7-(11-carboxyundecanoylamino)-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]butyl]-10-[(2-ethoxyacetyl)amino]-6-(methylamino)-5-oxodecanoic acid

C49H87N5O17 — CID 158095528

About (2R,6S)-2-[4-[[2-[2-[2-[[2-[2-[(7S)-7-carboxy-7-(11-carboxyundecanoylamino)-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]butyl]-10-[(2-ethoxyacetyl)amino]-6-(methylamino)-5-oxodecanoic acid

(2R,6S)-2-[4-[[2-[2-[2-[[2-[2-[(7S)-7-carboxy-7-(11-carboxyundecanoylamino)-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]butyl]-10-[(2-ethoxyacetyl)amino]-6-(methylamino)-5-oxodecanoic acid (PubChem CID 158095528) has the molecular formula C49H87N5O17 and a molecular weight of 1018.25 g/mol. Its IUPAC name is (2R,6S)-2-[4-[[2-[2-[2-[[2-[2-[(7S)-7-carboxy-7-(11-carboxyundecanoylamino)-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]butyl]-10-[(2-ethoxyacetyl)amino]-6-(methylamino)-5-oxodecanoic acid.

Molecular Properties

• Compound Name: (2R,6S)-2-[4-[[2-[2-[2-[[2-[2-[(7S)-7-carboxy-7-(11-carboxyundecanoylamino)-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]butyl]-10-[(2-ethoxyacetyl)amino]-6-(methylamino)-5-oxodecanoic acid
• PubChem CID: 158095528
• Molecular Formula: C49H87N5O17
• Molecular Weight: 1018.25 g/mol
• Exact Mass: 1017.61
• IUPAC Name: (2R,6S)-2-[4-[[2-[2-[2-[[2-[2-[(7S)-7-carboxy-7-(11-carboxyundecanoylamino)-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]butyl]-10-[(2-ethoxyacetyl)amino]-6-(methylamino)-5-oxodecanoic acid
• SMILES: CCOCC(=O)NCCCC[C@H](NC)C(=O)CCC(CCCCNC(=O)COCCOCCNC(=O)COCCOCCCC(=O)CC[C@H](NC(=O)CCCCCCCCCCC(=O)O)C(=O)O)C(=O)O
• InChI: InChI=1S/C49H87N5O17/c1-3-67-35-44(58)51-27-15-13-19-40(50-2)42(56)25-22-38(48(63)64)17-12-14-26-52-45(59)36-71-34-32-69-30-28-53-46(60)37-70-33-31-68-29-16-18-39(55)23-24-41(49(65)66)54-43(57)20-10-8-6-4-5-7-9-11-21-47(61)62/h38,40-41,50H,3-37H2,1-2H3,(H,51,58)(H,52,59)(H,53,60)(H,54,57)(H,61,62)(H,63,64)(H,65,66)/t38?,40-,41-/m0/s1
• InChIKey: AGXDZOYQGNKDHE-NYHGMDRFSA-N
• XLogP: 3.10
• TPSA: 320.62 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 52
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1018.25
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	8
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 (2R,6S)-2-[4-[[2-[2-[2-[[2-[2-[(7S)-7-carboxy-7-(11-carboxyundecanoylamino)-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]butyl]-10-[(2-ethoxyacetyl)amino]-6-(methylamino)-5-oxodecanoic acid?

The IUPAC name of (2R,6S)-2-[4-[[2-[2-[2-[[2-[2-[(7S)-7-carboxy-7-(11-carboxyundecanoylamino)-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]butyl]-10-[(2-ethoxyacetyl)amino]-6-(methylamino)-5-oxodecanoic acid (CID 158095528) is (2R,6S)-2-[4-[[2-[2-[2-[[2-[2-[(7S)-7-carboxy-7-(11-carboxyundecanoylamino)-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]butyl]-10-[(2-ethoxyacetyl)amino]-6-(methylamino)-5-oxodecanoic acid.

What is the SMILES notation for (2R,6S)-2-[4-[[2-[2-[2-[[2-[2-[(7S)-7-carboxy-7-(11-carboxyundecanoylamino)-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]butyl]-10-[(2-ethoxyacetyl)amino]-6-(methylamino)-5-oxodecanoic acid?

The canonical SMILES for (2R,6S)-2-[4-[[2-[2-[2-[[2-[2-[(7S)-7-carboxy-7-(11-carboxyundecanoylamino)-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]butyl]-10-[(2-ethoxyacetyl)amino]-6-(methylamino)-5-oxodecanoic acid is CCOCC(=O)NCCCC[C@H](NC)C(=O)CCC(CCCCNC(=O)COCCOCCNC(=O)COCCOCCCC(=O)CC[C@H](NC(=O)CCCCCCCCCCC(=O)O)C(=O)O)C(=O)O.

What is the InChIKey of (2R,6S)-2-[4-[[2-[2-[2-[[2-[2-[(7S)-7-carboxy-7-(11-carboxyundecanoylamino)-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]butyl]-10-[(2-ethoxyacetyl)amino]-6-(methylamino)-5-oxodecanoic acid?

The InChIKey is AGXDZOYQGNKDHE-NYHGMDRFSA-N. The full InChI is InChI=1S/C49H87N5O17/c1-3-67-35-44(58)51-27-15-13-19-40(50-2)42(56)25-22-38(48(63)64)17-12-14-26-52-45(59)36-71-34-32-69-30-28-53-46(60)37-70-33-31-68-29-16-18-39(55)23-24-41(49(65)66)54-43(57)20-10-8-6-4-5-7-9-11-21-47(61)62/h38,40-41,50H,3-37H2,1-2H3,(H,51,58)(H,52,59)(H,53,60)(H,54,57)(H,61,62)(H,63,64)(H,65,66)/t38?,40-,41-/m0/s1.

What are the key properties of (2R,6S)-2-[4-[[2-[2-[2-[[2-[2-[(7S)-7-carboxy-7-(11-carboxyundecanoylamino)-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]butyl]-10-[(2-ethoxyacetyl)amino]-6-(methylamino)-5-oxodecanoic acid?

(2R,6S)-2-[4-[[2-[2-[2-[[2-[2-[(7S)-7-carboxy-7-(11-carboxyundecanoylamino)-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]butyl]-10-[(2-ethoxyacetyl)amino]-6-(methylamino)-5-oxodecanoic acid has a molecular weight of 1018.25 g/mol, XLogP of 3.10, 52 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,6S)-2-[4-[[2-[2-[2-[[2-[2-[(7S)-7-carboxy-7-(11-carboxyundecanoylamino)-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]butyl]-10-[(2-ethoxyacetyl)amino]-6-(methylamino)-5-oxodecanoic acid is sourced from PubChem (CID 158095528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).