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

C44H58N4O8 — CID 155331015

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

(3R)-3-[[(2S)-4-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]butanoyl]amino]-3-(4-naphthalen-1-ylphenyl)propanoic acid (PubChem CID 155331015) has the molecular formula C44H58N4O8 and a molecular weight of 770.97 g/mol. Its IUPAC name is (3R)-3-[[(2S)-4-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]butanoyl]amino]-3-(4-naphthalen-1-ylphenyl)propanoic acid.

Molecular Properties

• Compound Name: (3R)-3-[[(2S)-4-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]butanoyl]amino]-3-(4-naphthalen-1-ylphenyl)propanoic acid
• PubChem CID: 155331015
• Molecular Formula: C44H58N4O8
• Molecular Weight: 770.97 g/mol
• Exact Mass: 770.43
• IUPAC Name: (3R)-3-[[(2S)-4-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]butanoyl]amino]-3-(4-naphthalen-1-ylphenyl)propanoic acid
• SMILES: Cc1ccnc(NCCCC(=O)N[C@@H](CCOCCOCCOCCOCCC(C)C)C(=O)N[C@H](CC(=O)O)c2ccc(-c3cccc4ccccc34)cc2)c1
• InChI: InChI=1S/C44H58N4O8/c1-32(2)18-22-53-24-26-55-28-29-56-27-25-54-23-19-39(47-42(49)12-7-20-45-41-30-33(3)17-21-46-41)44(52)48-40(31-43(50)51)36-15-13-35(14-16-36)38-11-6-9-34-8-4-5-10-37(34)38/h4-6,8-11,13-17,21,30,32,39-40H,7,12,18-20,22-29,31H2,1-3H3,(H,45,46)(H,47,49)(H,48,52)(H,50,51)/t39-,40+/m0/s1
• InChIKey: WXTHRPMMBBIGND-IOLBBIBUSA-N
• XLogP: 6.72
• TPSA: 157.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 27
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.97
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[(2S)-4-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]butanoyl]amino]-3-(4-naphthalen-1-ylphenyl)propanoic acid?

The IUPAC name of (3R)-3-[[(2S)-4-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]butanoyl]amino]-3-(4-naphthalen-1-ylphenyl)propanoic acid (CID 155331015) is (3R)-3-[[(2S)-4-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]butanoyl]amino]-3-(4-naphthalen-1-ylphenyl)propanoic acid.

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

The canonical SMILES for (3R)-3-[[(2S)-4-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]butanoyl]amino]-3-(4-naphthalen-1-ylphenyl)propanoic acid is Cc1ccnc(NCCCC(=O)N[C@@H](CCOCCOCCOCCOCCC(C)C)C(=O)N[C@H](CC(=O)O)c2ccc(-c3cccc4ccccc34)cc2)c1.

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

The InChIKey is WXTHRPMMBBIGND-IOLBBIBUSA-N. The full InChI is InChI=1S/C44H58N4O8/c1-32(2)18-22-53-24-26-55-28-29-56-27-25-54-23-19-39(47-42(49)12-7-20-45-41-30-33(3)17-21-46-41)44(52)48-40(31-43(50)51)36-15-13-35(14-16-36)38-11-6-9-34-8-4-5-10-37(34)38/h4-6,8-11,13-17,21,30,32,39-40H,7,12,18-20,22-29,31H2,1-3H3,(H,45,46)(H,47,49)(H,48,52)(H,50,51)/t39-,40+/m0/s1.

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

(3R)-3-[[(2S)-4-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]butanoyl]amino]-3-(4-naphthalen-1-ylphenyl)propanoic acid has a molecular weight of 770.97 g/mol, XLogP of 6.72, 27 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[[(2S)-4-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]butanoyl]amino]-3-(4-naphthalen-1-ylphenyl)propanoic acid is sourced from PubChem (CID 155331015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).