(3S,6S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-7-methyl-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxooctanoic acid

C46H59N5O9 — CID 157360197

About (3S,6S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-7-methyl-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxooctanoic acid

(3S,6S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-7-methyl-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxooctanoic acid (PubChem CID 157360197) has the molecular formula C46H59N5O9 and a molecular weight of 826.00 g/mol. Its IUPAC name is (3S,6S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-7-methyl-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxooctanoic acid.

Molecular Properties

• Compound Name: (3S,6S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-7-methyl-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxooctanoic acid
• PubChem CID: 157360197
• Molecular Formula: C46H59N5O9
• Molecular Weight: 826.00 g/mol
• Exact Mass: 825.43
• IUPAC Name: (3S,6S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-7-methyl-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxooctanoic acid
• SMILES: Cc1ccnc(CCCCC(=O)N[C@H](C(=O)C[C@@H](CC(=O)O)c2ccc(-c3ccc(OCCOCCOCCOCCOCCN=[N+]=[N-])c4ccccc34)cc2)C(C)C)c1
• InChI: InChI=1S/C46H59N5O9/c1-33(2)46(50-44(53)11-7-4-8-38-30-34(3)18-19-48-38)42(52)31-37(32-45(54)55)35-12-14-36(15-13-35)39-16-17-43(41-10-6-5-9-40(39)41)60-29-28-59-27-26-58-25-24-57-23-22-56-21-20-49-51-47/h5-6,9-10,12-19,30,33,37,46H,4,7-8,11,20-29,31-32H2,1-3H3,(H,50,53)(H,54,55)/t37-,46-/m0/s1
• InChIKey: MTQNXMVPTIFIEN-QSPGDECHSA-N
• XLogP: 8.04
• TPSA: 191.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 30
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	826.00
LogP ≤ 5	8.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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 (3S,6S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-7-methyl-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxooctanoic acid?

The IUPAC name of (3S,6S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-7-methyl-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxooctanoic acid (CID 157360197) is (3S,6S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-7-methyl-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxooctanoic acid.

What is the SMILES notation for (3S,6S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-7-methyl-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxooctanoic acid?

The canonical SMILES for (3S,6S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-7-methyl-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxooctanoic acid is Cc1ccnc(CCCCC(=O)N[C@H](C(=O)C[C@@H](CC(=O)O)c2ccc(-c3ccc(OCCOCCOCCOCCOCCN=[N+]=[N-])c4ccccc34)cc2)C(C)C)c1.

What is the InChIKey of (3S,6S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-7-methyl-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxooctanoic acid?

The InChIKey is MTQNXMVPTIFIEN-QSPGDECHSA-N. The full InChI is InChI=1S/C46H59N5O9/c1-33(2)46(50-44(53)11-7-4-8-38-30-34(3)18-19-48-38)42(52)31-37(32-45(54)55)35-12-14-36(15-13-35)39-16-17-43(41-10-6-5-9-40(39)41)60-29-28-59-27-26-58-25-24-57-23-22-56-21-20-49-51-47/h5-6,9-10,12-19,30,33,37,46H,4,7-8,11,20-29,31-32H2,1-3H3,(H,50,53)(H,54,55)/t37-,46-/m0/s1.

What are the key properties of (3S,6S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-7-methyl-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxooctanoic acid?

(3S,6S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-7-methyl-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxooctanoic acid has a molecular weight of 826.00 g/mol, XLogP of 8.04, 30 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-7-methyl-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxooctanoic acid is sourced from PubChem (CID 157360197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).