(3S)-4-[2-[4-[3-[(1S)-1-[[5-[(carboxymethylamino)methyl]-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-methylphenyl]phenoxy]ethylamino]-3-hydroxybutanoic acid

C37H41N3O8 — CID 135361627

About (3S)-4-[2-[4-[3-[(1S)-1-[[5-[(carboxymethylamino)methyl]-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-methylphenyl]phenoxy]ethylamino]-3-hydroxybutanoic acid

(3S)-4-[2-[4-[3-[(1S)-1-[[5-[(carboxymethylamino)methyl]-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-methylphenyl]phenoxy]ethylamino]-3-hydroxybutanoic acid (PubChem CID 135361627) has the molecular formula C37H41N3O8 and a molecular weight of 655.75 g/mol. Its IUPAC name is (3S)-4-[2-[4-[3-[(1S)-1-[[5-[(carboxymethylamino)methyl]-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-methylphenyl]phenoxy]ethylamino]-3-hydroxybutanoic acid.

Molecular Properties

• Compound Name: (3S)-4-[2-[4-[3-[(1S)-1-[[5-[(carboxymethylamino)methyl]-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-methylphenyl]phenoxy]ethylamino]-3-hydroxybutanoic acid
• PubChem CID: 135361627
• Molecular Formula: C37H41N3O8
• Molecular Weight: 655.75 g/mol
• Exact Mass: 655.29
• IUPAC Name: (3S)-4-[2-[4-[3-[(1S)-1-[[5-[(carboxymethylamino)methyl]-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-methylphenyl]phenoxy]ethylamino]-3-hydroxybutanoic acid
• SMILES: COc1nc(O[C@H]2CCc3c(-c4cccc(-c5ccc(OCCNC[C@@H](O)CC(=O)O)cc5)c4C)cccc32)ccc1CNCC(=O)O
• InChI: InChI=1S/C37H41N3O8/c1-23-28(24-9-12-27(13-10-24)47-18-17-38-21-26(41)19-35(42)43)5-3-6-29(23)30-7-4-8-32-31(30)14-15-33(32)48-34-16-11-25(37(40-34)46-2)20-39-22-36(44)45/h3-13,16,26,33,38-39,41H,14-15,17-22H2,1-2H3,(H,42,43)(H,44,45)/t26-,33-/m0/s1
• InChIKey: VHZPFHGALUQFHO-UBOZLPQGSA-N
• XLogP: 4.78
• TPSA: 159.47 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	655.75
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	5
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 (3S)-4-[2-[4-[3-[(1S)-1-[[5-[(carboxymethylamino)methyl]-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-methylphenyl]phenoxy]ethylamino]-3-hydroxybutanoic acid?

The IUPAC name of (3S)-4-[2-[4-[3-[(1S)-1-[[5-[(carboxymethylamino)methyl]-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-methylphenyl]phenoxy]ethylamino]-3-hydroxybutanoic acid (CID 135361627) is (3S)-4-[2-[4-[3-[(1S)-1-[[5-[(carboxymethylamino)methyl]-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-methylphenyl]phenoxy]ethylamino]-3-hydroxybutanoic acid.

What is the SMILES notation for (3S)-4-[2-[4-[3-[(1S)-1-[[5-[(carboxymethylamino)methyl]-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-methylphenyl]phenoxy]ethylamino]-3-hydroxybutanoic acid?

The canonical SMILES for (3S)-4-[2-[4-[3-[(1S)-1-[[5-[(carboxymethylamino)methyl]-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-methylphenyl]phenoxy]ethylamino]-3-hydroxybutanoic acid is COc1nc(O[C@H]2CCc3c(-c4cccc(-c5ccc(OCCNC[C@@H](O)CC(=O)O)cc5)c4C)cccc32)ccc1CNCC(=O)O.

What is the InChIKey of (3S)-4-[2-[4-[3-[(1S)-1-[[5-[(carboxymethylamino)methyl]-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-methylphenyl]phenoxy]ethylamino]-3-hydroxybutanoic acid?

The InChIKey is VHZPFHGALUQFHO-UBOZLPQGSA-N. The full InChI is InChI=1S/C37H41N3O8/c1-23-28(24-9-12-27(13-10-24)47-18-17-38-21-26(41)19-35(42)43)5-3-6-29(23)30-7-4-8-32-31(30)14-15-33(32)48-34-16-11-25(37(40-34)46-2)20-39-22-36(44)45/h3-13,16,26,33,38-39,41H,14-15,17-22H2,1-2H3,(H,42,43)(H,44,45)/t26-,33-/m0/s1.

What are the key properties of (3S)-4-[2-[4-[3-[(1S)-1-[[5-[(carboxymethylamino)methyl]-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-methylphenyl]phenoxy]ethylamino]-3-hydroxybutanoic acid?

(3S)-4-[2-[4-[3-[(1S)-1-[[5-[(carboxymethylamino)methyl]-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-methylphenyl]phenoxy]ethylamino]-3-hydroxybutanoic acid has a molecular weight of 655.75 g/mol, XLogP of 4.78, 17 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[2-[4-[3-[(1S)-1-[[5-[(carboxymethylamino)methyl]-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-methylphenyl]phenoxy]ethylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 135361627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).