methyl (3S,5Z,7E)-8-[6-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-2-yl]-4-methylidene-3-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]nona-5,7-dienoate

C48H65N7O11 — CID 155331059

About methyl (3S,5Z,7E)-8-[6-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-2-yl]-4-methylidene-3-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]nona-5,7-dienoate

methyl (3S,5Z,7E)-8-[6-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-2-yl]-4-methylidene-3-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]nona-5,7-dienoate (PubChem CID 155331059) has the molecular formula C48H65N7O11 and a molecular weight of 916.09 g/mol. Its IUPAC name is methyl (3S,5Z,7E)-8-[6-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-2-yl]-4-methylidene-3-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]nona-5,7-dienoate.

Molecular Properties

• Compound Name: methyl (3S,5Z,7E)-8-[6-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-2-yl]-4-methylidene-3-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]nona-5,7-dienoate
• PubChem CID: 155331059
• Molecular Formula: C48H65N7O11
• Molecular Weight: 916.09 g/mol
• Exact Mass: 915.47
• IUPAC Name: methyl (3S,5Z,7E)-8-[6-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-2-yl]-4-methylidene-3-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]nona-5,7-dienoate
• SMILES: C=C(/C=C\C=C(/C)c1ccc2cc(OCCOCCOCCOCCOCCN=[N+]=[N-])ccc2c1)[C@H](CC(=O)OC)NC(=O)CNC(=O)CCCN(C(=O)OC(C)(C)C)c1cc(C)ccn1
• InChI: InChI=1S/C48H65N7O11/c1-35-17-18-50-43(30-35)55(47(59)66-48(4,5)6)20-9-12-44(56)51-34-45(57)53-42(33-46(58)60-7)37(3)11-8-10-36(2)38-13-14-40-32-41(16-15-39(40)31-38)65-29-28-64-27-26-63-25-24-62-23-22-61-21-19-52-54-49/h8,10-11,13-18,30-32,42H,3,9,12,19-29,33-34H2,1-2,4-7H3,(H,51,56)(H,53,57)/b11-8-,36-10+/t42-/m0/s1
• InChIKey: IDFFAUTVEOWCLI-QTAHPBQESA-N
• XLogP: 7.20
• TPSA: 221.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 30
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	916.09
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (3S,5Z,7E)-8-[6-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-2-yl]-4-methylidene-3-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]nona-5,7-dienoate?

The IUPAC name of methyl (3S,5Z,7E)-8-[6-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-2-yl]-4-methylidene-3-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]nona-5,7-dienoate (CID 155331059) is methyl (3S,5Z,7E)-8-[6-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-2-yl]-4-methylidene-3-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]nona-5,7-dienoate.

What is the SMILES notation for methyl (3S,5Z,7E)-8-[6-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-2-yl]-4-methylidene-3-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]nona-5,7-dienoate?

The canonical SMILES for methyl (3S,5Z,7E)-8-[6-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-2-yl]-4-methylidene-3-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]nona-5,7-dienoate is C=C(/C=C\C=C(/C)c1ccc2cc(OCCOCCOCCOCCOCCN=[N+]=[N-])ccc2c1)[C@H](CC(=O)OC)NC(=O)CNC(=O)CCCN(C(=O)OC(C)(C)C)c1cc(C)ccn1.

What is the InChIKey of methyl (3S,5Z,7E)-8-[6-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-2-yl]-4-methylidene-3-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]nona-5,7-dienoate?

The InChIKey is IDFFAUTVEOWCLI-QTAHPBQESA-N. The full InChI is InChI=1S/C48H65N7O11/c1-35-17-18-50-43(30-35)55(47(59)66-48(4,5)6)20-9-12-44(56)51-34-45(57)53-42(33-46(58)60-7)37(3)11-8-10-36(2)38-13-14-40-32-41(16-15-39(40)31-38)65-29-28-64-27-26-63-25-24-62-23-22-61-21-19-52-54-49/h8,10-11,13-18,30-32,42H,3,9,12,19-29,33-34H2,1-2,4-7H3,(H,51,56)(H,53,57)/b11-8-,36-10+/t42-/m0/s1.

What are the key properties of methyl (3S,5Z,7E)-8-[6-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-2-yl]-4-methylidene-3-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]nona-5,7-dienoate?

methyl (3S,5Z,7E)-8-[6-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-2-yl]-4-methylidene-3-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]nona-5,7-dienoate has a molecular weight of 916.09 g/mol, XLogP of 7.20, 30 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S,5Z,7E)-8-[6-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-2-yl]-4-methylidene-3-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]nona-5,7-dienoate is sourced from PubChem (CID 155331059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).