(3S)-3-[4-[4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3-[[(2R)-3-methyl-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]butanoyl]amino]propanoic acid

C44H59N5O9 — CID 155330899

About (3S)-3-[4-[4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3-[[(2R)-3-methyl-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]butanoyl]amino]propanoic acid

(3S)-3-[4-[4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3-[[(2R)-3-methyl-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]butanoyl]amino]propanoic acid (PubChem CID 155330899) has the molecular formula C44H59N5O9 and a molecular weight of 801.98 g/mol. Its IUPAC name is (3S)-3-[4-[4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3-[[(2R)-3-methyl-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]butanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[4-[4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3-[[(2R)-3-methyl-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]butanoyl]amino]propanoic acid
• PubChem CID: 155330899
• Molecular Formula: C44H59N5O9
• Molecular Weight: 801.98 g/mol
• Exact Mass: 801.43
• IUPAC Name: (3S)-3-[4-[4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3-[[(2R)-3-methyl-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]butanoyl]amino]propanoic acid
• SMILES: Cc1ccnc(NCCCC(=O)N[C@@H](C(=O)N[C@@H](CC(=O)O)c2ccc(-c3ccc(OCCOCCOCCOCCOCCN)c4ccccc34)cc2)C(C)C)c1
• InChI: InChI=1S/C44H59N5O9/c1-31(2)43(49-41(50)9-6-18-46-40-29-32(3)16-19-47-40)44(53)48-38(30-42(51)52)34-12-10-33(11-13-34)35-14-15-39(37-8-5-4-7-36(35)37)58-28-27-57-26-25-56-24-23-55-22-21-54-20-17-45/h4-5,7-8,10-16,19,29,31,38,43H,6,9,17-18,20-28,30,45H2,1-3H3,(H,46,47)(H,48,53)(H,49,50)(H,51,52)/t38-,43+/m0/s1
• InChIKey: AYIQLAGJXRGXAN-PWPASLGISA-N
• XLogP: 5.28
• TPSA: 192.59 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 28
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	801.98
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

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-[4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3-[[(2R)-3-methyl-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]butanoyl]amino]propanoic acid?

The IUPAC name of (3S)-3-[4-[4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3-[[(2R)-3-methyl-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]butanoyl]amino]propanoic acid (CID 155330899) is (3S)-3-[4-[4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3-[[(2R)-3-methyl-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]butanoyl]amino]propanoic acid.

What is the SMILES notation for (3S)-3-[4-[4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3-[[(2R)-3-methyl-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]butanoyl]amino]propanoic acid?

The canonical SMILES for (3S)-3-[4-[4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3-[[(2R)-3-methyl-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]butanoyl]amino]propanoic acid is Cc1ccnc(NCCCC(=O)N[C@@H](C(=O)N[C@@H](CC(=O)O)c2ccc(-c3ccc(OCCOCCOCCOCCOCCN)c4ccccc34)cc2)C(C)C)c1.

What is the InChIKey of (3S)-3-[4-[4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3-[[(2R)-3-methyl-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]butanoyl]amino]propanoic acid?

The InChIKey is AYIQLAGJXRGXAN-PWPASLGISA-N. The full InChI is InChI=1S/C44H59N5O9/c1-31(2)43(49-41(50)9-6-18-46-40-29-32(3)16-19-47-40)44(53)48-38(30-42(51)52)34-12-10-33(11-13-34)35-14-15-39(37-8-5-4-7-36(35)37)58-28-27-57-26-25-56-24-23-55-22-21-54-20-17-45/h4-5,7-8,10-16,19,29,31,38,43H,6,9,17-18,20-28,30,45H2,1-3H3,(H,46,47)(H,48,53)(H,49,50)(H,51,52)/t38-,43+/m0/s1.

What are the key properties of (3S)-3-[4-[4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3-[[(2R)-3-methyl-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]butanoyl]amino]propanoic acid?

(3S)-3-[4-[4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3-[[(2R)-3-methyl-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]butanoyl]amino]propanoic acid has a molecular weight of 801.98 g/mol, XLogP of 5.28, 28 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[4-[4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3-[[(2R)-3-methyl-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]butanoyl]amino]propanoic acid is sourced from PubChem (CID 155330899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).