(3S)-4-[2-[4-[3-[(1S)-1-[[5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-[2-hydroxy-2-(methylamino)ethoxy]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-methylphenyl]phenoxy]ethylamino]-3-hydroxybutanoic acid

C41H50N4O10 — CID 167160380

About (3S)-4-[2-[4-[3-[(1S)-1-[[5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-[2-hydroxy-2-(methylamino)ethoxy]-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-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-[2-hydroxy-2-(methylamino)ethoxy]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-methylphenyl]phenoxy]ethylamino]-3-hydroxybutanoic acid (PubChem CID 167160380) has the molecular formula C41H50N4O10 and a molecular weight of 758.87 g/mol. Its IUPAC name is (3S)-4-[2-[4-[3-[(1S)-1-[[5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-[2-hydroxy-2-(methylamino)ethoxy]-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-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-[2-hydroxy-2-(methylamino)ethoxy]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-methylphenyl]phenoxy]ethylamino]-3-hydroxybutanoic acid
• PubChem CID: 167160380
• Molecular Formula: C41H50N4O10
• Molecular Weight: 758.87 g/mol
• Exact Mass: 758.35
• IUPAC Name: (3S)-4-[2-[4-[3-[(1S)-1-[[5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-[2-hydroxy-2-(methylamino)ethoxy]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-methylphenyl]phenoxy]ethylamino]-3-hydroxybutanoic acid
• SMILES: CNC(O)COc1nc(O[C@H]2CCc3c(-c4cccc(-c5ccc(OCCNC[C@@H](O)CC(=O)O)cc5)c4C)cccc32)ccc1CNC[C@@H](O)CC(=O)O
• InChI: InChI=1S/C41H50N4O10/c1-25-31(26-9-12-30(13-10-26)53-18-17-43-22-28(46)19-39(49)50)5-3-6-32(25)33-7-4-8-35-34(33)14-15-36(35)55-38-16-11-27(21-44-23-29(47)20-40(51)52)41(45-38)54-24-37(48)42-2/h3-13,16,28-29,36-37,42-44,46-48H,14-15,17-24H2,1-2H3,(H,49,50)(H,51,52)/t28-,29-,36-,37?/m0/s1
• InChIKey: MGWMJEZXKVSFSY-PUNHCTHYSA-N
• XLogP: 3.44
• TPSA: 211.96 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 22
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	758.87
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[2-[4-[3-[(1S)-1-[[5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-[2-hydroxy-2-(methylamino)ethoxy]-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-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-[2-hydroxy-2-(methylamino)ethoxy]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-methylphenyl]phenoxy]ethylamino]-3-hydroxybutanoic acid (CID 167160380) is (3S)-4-[2-[4-[3-[(1S)-1-[[5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-[2-hydroxy-2-(methylamino)ethoxy]-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-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-[2-hydroxy-2-(methylamino)ethoxy]-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-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-[2-hydroxy-2-(methylamino)ethoxy]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-methylphenyl]phenoxy]ethylamino]-3-hydroxybutanoic acid is CNC(O)COc1nc(O[C@H]2CCc3c(-c4cccc(-c5ccc(OCCNC[C@@H](O)CC(=O)O)cc5)c4C)cccc32)ccc1CNC[C@@H](O)CC(=O)O.

What is the InChIKey of (3S)-4-[2-[4-[3-[(1S)-1-[[5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-[2-hydroxy-2-(methylamino)ethoxy]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-methylphenyl]phenoxy]ethylamino]-3-hydroxybutanoic acid?

The InChIKey is MGWMJEZXKVSFSY-PUNHCTHYSA-N. The full InChI is InChI=1S/C41H50N4O10/c1-25-31(26-9-12-30(13-10-26)53-18-17-43-22-28(46)19-39(49)50)5-3-6-32(25)33-7-4-8-35-34(33)14-15-36(35)55-38-16-11-27(21-44-23-29(47)20-40(51)52)41(45-38)54-24-37(48)42-2/h3-13,16,28-29,36-37,42-44,46-48H,14-15,17-24H2,1-2H3,(H,49,50)(H,51,52)/t28-,29-,36-,37?/m0/s1.

What are the key properties of (3S)-4-[2-[4-[3-[(1S)-1-[[5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-[2-hydroxy-2-(methylamino)ethoxy]-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-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-[2-hydroxy-2-(methylamino)ethoxy]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-methylphenyl]phenoxy]ethylamino]-3-hydroxybutanoic acid has a molecular weight of 758.87 g/mol, XLogP of 3.44, 22 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[2-[4-[3-[(1S)-1-[[5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-[2-hydroxy-2-(methylamino)ethoxy]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-methylphenyl]phenoxy]ethylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 167160380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).