(3S)-3-[4-[6-[2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-2-yl]phenyl]-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoic acid

C44H58N4O9 — CID 155330962

About (3S)-3-[4-[6-[2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-2-yl]phenyl]-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoic acid

(3S)-3-[4-[6-[2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-2-yl]phenyl]-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoic acid (PubChem CID 155330962) has the molecular formula C44H58N4O9 and a molecular weight of 786.97 g/mol. Its IUPAC name is (3S)-3-[4-[6-[2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-2-yl]phenyl]-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[4-[6-[2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-2-yl]phenyl]-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoic acid
• PubChem CID: 155330962
• Molecular Formula: C44H58N4O9
• Molecular Weight: 786.97 g/mol
• Exact Mass: 786.42
• IUPAC Name: (3S)-3-[4-[6-[2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-2-yl]phenyl]-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoic acid
• SMILES: Cc1ccnc(NCCCC(=O)NCC(=O)N[C@@H](CC(=O)O)c2ccc(-c3ccc4cc(OCCOCCOCCOCCOCCC(C)C)ccc4c3)cc2)c1
• InChI: InChI=1S/C44H58N4O9/c1-32(2)15-18-53-19-20-54-21-22-55-23-24-56-25-26-57-39-13-12-37-28-36(10-11-38(37)29-39)34-6-8-35(9-7-34)40(30-44(51)52)48-43(50)31-47-42(49)5-4-16-45-41-27-33(3)14-17-46-41/h6-14,17,27-29,32,40H,4-5,15-16,18-26,30-31H2,1-3H3,(H,45,46)(H,47,49)(H,48,50)(H,51,52)/t40-/m0/s1
• InChIKey: JCDLUFHMXHNAQM-FAIXQHPJSA-N
• XLogP: 6.34
• TPSA: 166.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 28
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	786.97
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[6-[2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-2-yl]phenyl]-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoic acid?

The IUPAC name of (3S)-3-[4-[6-[2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-2-yl]phenyl]-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoic acid (CID 155330962) is (3S)-3-[4-[6-[2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-2-yl]phenyl]-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoic acid.

What is the SMILES notation for (3S)-3-[4-[6-[2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-2-yl]phenyl]-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoic acid?

The canonical SMILES for (3S)-3-[4-[6-[2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-2-yl]phenyl]-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoic acid is Cc1ccnc(NCCCC(=O)NCC(=O)N[C@@H](CC(=O)O)c2ccc(-c3ccc4cc(OCCOCCOCCOCCOCCC(C)C)ccc4c3)cc2)c1.

What is the InChIKey of (3S)-3-[4-[6-[2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-2-yl]phenyl]-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoic acid?

The InChIKey is JCDLUFHMXHNAQM-FAIXQHPJSA-N. The full InChI is InChI=1S/C44H58N4O9/c1-32(2)15-18-53-19-20-54-21-22-55-23-24-56-25-26-57-39-13-12-37-28-36(10-11-38(37)29-39)34-6-8-35(9-7-34)40(30-44(51)52)48-43(50)31-47-42(49)5-4-16-45-41-27-33(3)14-17-46-41/h6-14,17,27-29,32,40H,4-5,15-16,18-26,30-31H2,1-3H3,(H,45,46)(H,47,49)(H,48,50)(H,51,52)/t40-/m0/s1.

What are the key properties of (3S)-3-[4-[6-[2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-2-yl]phenyl]-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoic acid?

(3S)-3-[4-[6-[2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-2-yl]phenyl]-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoic acid has a molecular weight of 786.97 g/mol, XLogP of 6.34, 28 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[4-[6-[2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-2-yl]phenyl]-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoic acid is sourced from PubChem (CID 155330962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).