(2S,4S)-2-[4-[4-[[4-[[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]phenyl]diazenyl]anilino]-4-oxobutyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioic acid

C55H87N9O21 — CID 126713553

About (2S,4S)-2-[4-[4-[[4-[[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]phenyl]diazenyl]anilino]-4-oxobutyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioic acid

(2S,4S)-2-[4-[4-[[4-[[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]phenyl]diazenyl]anilino]-4-oxobutyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioic acid (PubChem CID 126713553) has the molecular formula C55H87N9O21 and a molecular weight of 1210.34 g/mol. Its IUPAC name is (2S,4S)-2-[4-[4-[[4-[[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]phenyl]diazenyl]anilino]-4-oxobutyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S,4S)-2-[4-[4-[[4-[[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]phenyl]diazenyl]anilino]-4-oxobutyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioic acid
• PubChem CID: 126713553
• Molecular Formula: C55H87N9O21
• Molecular Weight: 1210.34 g/mol
• Exact Mass: 1209.60
• IUPAC Name: (2S,4S)-2-[4-[4-[[4-[[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]phenyl]diazenyl]anilino]-4-oxobutyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioic acid
• SMILES: CC(C)(C)OC(=O)N[C@@H](CC(CCCC(=O)Nc1ccc(/N=N/c2ccc(NC(=O)CNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCN=[N+]=[N-])cc2)cc1)C(=O)O)C(=O)O
• InChI: InChI=1S/C55H87N9O21/c1-55(2,3)85-54(72)61-48(53(70)71)41-43(52(68)69)5-4-6-50(66)59-44-7-11-46(12-8-44)62-63-47-13-9-45(10-14-47)60-51(67)42-57-49(65)15-17-73-19-21-75-23-25-77-27-29-79-31-33-81-35-37-83-39-40-84-38-36-82-34-32-80-30-28-78-26-24-76-22-20-74-18-16-58-64-56/h7-14,43,48H,4-6,15-42H2,1-3H3,(H,57,65)(H,59,66)(H,60,67)(H,61,72)(H,68,69)(H,70,71)/b63-62+/t43?,48-/m0/s1
• InChIKey: QWCKIKUWJJWJHE-PKEAVFQCSA-N
• XLogP: 5.23
• TPSA: 384.47 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 54
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1210.34
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2-[4-[4-[[4-[[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]phenyl]diazenyl]anilino]-4-oxobutyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioic acid?

The IUPAC name of (2S,4S)-2-[4-[4-[[4-[[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]phenyl]diazenyl]anilino]-4-oxobutyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioic acid (CID 126713553) is (2S,4S)-2-[4-[4-[[4-[[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]phenyl]diazenyl]anilino]-4-oxobutyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioic acid.

What is the SMILES notation for (2S,4S)-2-[4-[4-[[4-[[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]phenyl]diazenyl]anilino]-4-oxobutyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioic acid?

The canonical SMILES for (2S,4S)-2-[4-[4-[[4-[[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]phenyl]diazenyl]anilino]-4-oxobutyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioic acid is CC(C)(C)OC(=O)N[C@@H](CC(CCCC(=O)Nc1ccc(/N=N/c2ccc(NC(=O)CNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCN=[N+]=[N-])cc2)cc1)C(=O)O)C(=O)O.

What is the InChIKey of (2S,4S)-2-[4-[4-[[4-[[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]phenyl]diazenyl]anilino]-4-oxobutyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioic acid?

The InChIKey is QWCKIKUWJJWJHE-PKEAVFQCSA-N. The full InChI is InChI=1S/C55H87N9O21/c1-55(2,3)85-54(72)61-48(53(70)71)41-43(52(68)69)5-4-6-50(66)59-44-7-11-46(12-8-44)62-63-47-13-9-45(10-14-47)60-51(67)42-57-49(65)15-17-73-19-21-75-23-25-77-27-29-79-31-33-81-35-37-83-39-40-84-38-36-82-34-32-80-30-28-78-26-24-76-22-20-74-18-16-58-64-56/h7-14,43,48H,4-6,15-42H2,1-3H3,(H,57,65)(H,59,66)(H,60,67)(H,61,72)(H,68,69)(H,70,71)/b63-62+/t43?,48-/m0/s1.

What are the key properties of (2S,4S)-2-[4-[4-[[4-[[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]phenyl]diazenyl]anilino]-4-oxobutyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioic acid?

(2S,4S)-2-[4-[4-[[4-[[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]phenyl]diazenyl]anilino]-4-oxobutyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioic acid has a molecular weight of 1210.34 g/mol, XLogP of 5.23, 54 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-2-[4-[4-[[4-[[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]phenyl]diazenyl]anilino]-4-oxobutyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioic acid is sourced from PubChem (CID 126713553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).