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

C44H57N5O9 — CID 155330992

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

(3S)-3-[4-[4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3-[[(2S)-1-[4-[(4-methyl-2-pyridinyl)amino]butanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid (PubChem CID 155330992) has the molecular formula C44H57N5O9 and a molecular weight of 799.97 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-[[(2S)-1-[4-[(4-methyl-2-pyridinyl)amino]butanoyl]pyrrolidine-2-carbonyl]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-[[(2S)-1-[4-[(4-methyl-2-pyridinyl)amino]butanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid
• PubChem CID: 155330992
• Molecular Formula: C44H57N5O9
• Molecular Weight: 799.97 g/mol
• Exact Mass: 799.42
• IUPAC Name: (3S)-3-[4-[4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3-[[(2S)-1-[4-[(4-methyl-2-pyridinyl)amino]butanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid
• SMILES: Cc1ccnc(NCCCC(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(=O)O)c2ccc(-c3ccc(OCCOCCOCCOCCOCCN)c4ccccc34)cc2)c1
• InChI: InChI=1S/C44H57N5O9/c1-32-16-19-47-41(30-32)46-18-4-9-42(50)49-20-5-8-39(49)44(53)48-38(31-43(51)52)34-12-10-33(11-13-34)35-14-15-40(37-7-3-2-6-36(35)37)58-29-28-57-27-26-56-25-24-55-23-22-54-21-17-45/h2-3,6-7,10-16,19,30,38-39H,4-5,8-9,17-18,20-29,31,45H2,1H3,(H,46,47)(H,48,53)(H,51,52)/t38-,39-/m0/s1
• InChIKey: HBRHOGBRWDCXJM-YDAXCOIMSA-N
• XLogP: 5.13
• TPSA: 183.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 26
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	799.97
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	4
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-[[(2S)-1-[4-[(4-methyl-2-pyridinyl)amino]butanoyl]pyrrolidine-2-carbonyl]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-[[(2S)-1-[4-[(4-methyl-2-pyridinyl)amino]butanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid (CID 155330992) is (3S)-3-[4-[4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3-[[(2S)-1-[4-[(4-methyl-2-pyridinyl)amino]butanoyl]pyrrolidine-2-carbonyl]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-[[(2S)-1-[4-[(4-methyl-2-pyridinyl)amino]butanoyl]pyrrolidine-2-carbonyl]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-[[(2S)-1-[4-[(4-methyl-2-pyridinyl)amino]butanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid is Cc1ccnc(NCCCC(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(=O)O)c2ccc(-c3ccc(OCCOCCOCCOCCOCCN)c4ccccc34)cc2)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-[[(2S)-1-[4-[(4-methyl-2-pyridinyl)amino]butanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid?

The InChIKey is HBRHOGBRWDCXJM-YDAXCOIMSA-N. The full InChI is InChI=1S/C44H57N5O9/c1-32-16-19-47-41(30-32)46-18-4-9-42(50)49-20-5-8-39(49)44(53)48-38(31-43(51)52)34-12-10-33(11-13-34)35-14-15-40(37-7-3-2-6-36(35)37)58-29-28-57-27-26-56-25-24-55-23-22-54-21-17-45/h2-3,6-7,10-16,19,30,38-39H,4-5,8-9,17-18,20-29,31,45H2,1H3,(H,46,47)(H,48,53)(H,51,52)/t38-,39-/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-[[(2S)-1-[4-[(4-methyl-2-pyridinyl)amino]butanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid?

(3S)-3-[4-[4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3-[[(2S)-1-[4-[(4-methyl-2-pyridinyl)amino]butanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid has a molecular weight of 799.97 g/mol, XLogP of 5.13, 26 rotatable bonds, 4 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-[[(2S)-1-[4-[(4-methyl-2-pyridinyl)amino]butanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 155330992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).