(3S)-3-[4-[4-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3-[[(2S)-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]propanoyl]amino]propanoic acid

C46H62N4O9 — CID 155331021

About (3S)-3-[4-[4-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3-[[(2S)-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]propanoyl]amino]propanoic acid

(3S)-3-[4-[4-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3-[[(2S)-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]propanoyl]amino]propanoic acid (PubChem CID 155331021) has the molecular formula C46H62N4O9 and a molecular weight of 815.02 g/mol. Its IUPAC name is (3S)-3-[4-[4-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3-[[(2S)-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]propanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[4-[4-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3-[[(2S)-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]propanoyl]amino]propanoic acid
• PubChem CID: 155331021
• Molecular Formula: C46H62N4O9
• Molecular Weight: 815.02 g/mol
• Exact Mass: 814.45
• IUPAC Name: (3S)-3-[4-[4-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3-[[(2S)-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]propanoyl]amino]propanoic acid
• SMILES: Cc1ccnc(NCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)c2ccc(-c3ccc(OCCOCCOCCOCCOCCC(C)(C)C)c4ccccc34)cc2)c1
• InChI: InChI=1S/C46H62N4O9/c1-33-18-21-48-42(31-33)47-20-8-11-43(51)49-34(2)45(54)50-40(32-44(52)53)36-14-12-35(13-15-36)37-16-17-41(39-10-7-6-9-38(37)39)59-30-29-58-28-27-57-26-25-56-24-23-55-22-19-46(3,4)5/h6-7,9-10,12-18,21,31,34,40H,8,11,19-20,22-30,32H2,1-5H3,(H,47,48)(H,49,51)(H,50,54)(H,52,53)/t34-,40-/m0/s1
• InChIKey: FLOJVJORQVPUCL-OMGNGIFRSA-N
• XLogP: 7.12
• TPSA: 166.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 27
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	815.02
LogP ≤ 5	7.12
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-[4-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3-[[(2S)-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]propanoyl]amino]propanoic acid?

The IUPAC name of (3S)-3-[4-[4-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3-[[(2S)-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]propanoyl]amino]propanoic acid (CID 155331021) is (3S)-3-[4-[4-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3-[[(2S)-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]propanoyl]amino]propanoic acid.

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

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

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

The InChIKey is FLOJVJORQVPUCL-OMGNGIFRSA-N. The full InChI is InChI=1S/C46H62N4O9/c1-33-18-21-48-42(31-33)47-20-8-11-43(51)49-34(2)45(54)50-40(32-44(52)53)36-14-12-35(13-15-36)37-16-17-41(39-10-7-6-9-38(37)39)59-30-29-58-28-27-57-26-25-56-24-23-55-22-19-46(3,4)5/h6-7,9-10,12-18,21,31,34,40H,8,11,19-20,22-30,32H2,1-5H3,(H,47,48)(H,49,51)(H,50,54)(H,52,53)/t34-,40-/m0/s1.

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

(3S)-3-[4-[4-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3-[[(2S)-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]propanoyl]amino]propanoic acid has a molecular weight of 815.02 g/mol, XLogP of 7.12, 27 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[4-[4-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3-[[(2S)-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]propanoyl]amino]propanoic acid is sourced from PubChem (CID 155331021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).