(2S)-2-[[5-chloro-2-ethoxy-4-[[(1S)-4-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxypropanoic acid

C35H43ClN2O7 — CID 137459135

About (2S)-2-[[5-chloro-2-ethoxy-4-[[(1S)-4-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxypropanoic acid

(2S)-2-[[5-chloro-2-ethoxy-4-[[(1S)-4-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxypropanoic acid (PubChem CID 137459135) has the molecular formula C35H43ClN2O7 and a molecular weight of 639.19 g/mol. Its IUPAC name is (2S)-2-[[5-chloro-2-ethoxy-4-[[(1S)-4-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[5-chloro-2-ethoxy-4-[[(1S)-4-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxypropanoic acid
• PubChem CID: 137459135
• Molecular Formula: C35H43ClN2O7
• Molecular Weight: 639.19 g/mol
• Exact Mass: 638.28
• IUPAC Name: (2S)-2-[[5-chloro-2-ethoxy-4-[[(1S)-4-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxypropanoic acid
• SMILES: CCOc1cc(O[C@H]2CCc3c(-c4cccc(OCCCN5CC[C@@H](O)C5)c4C)cccc32)c(Cl)cc1CN[C@@H](CO)C(=O)O
• InChI: InChI=1S/C35H43ClN2O7/c1-3-43-33-18-34(29(36)17-23(33)19-37-30(21-39)35(41)42)45-32-12-11-27-26(8-4-9-28(27)32)25-7-5-10-31(22(25)2)44-16-6-14-38-15-13-24(40)20-38/h4-5,7-10,17-18,24,30,32,37,39-40H,3,6,11-16,19-21H2,1-2H3,(H,41,42)/t24-,30+,32+/m1/s1
• InChIKey: MHZMZOYMQZGRID-BECIOFCFSA-N
• XLogP: 5.15
• TPSA: 120.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.19
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-chloro-2-ethoxy-4-[[(1S)-4-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxypropanoic acid?

The IUPAC name of (2S)-2-[[5-chloro-2-ethoxy-4-[[(1S)-4-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxypropanoic acid (CID 137459135) is (2S)-2-[[5-chloro-2-ethoxy-4-[[(1S)-4-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxypropanoic acid.

What is the SMILES notation for (2S)-2-[[5-chloro-2-ethoxy-4-[[(1S)-4-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxypropanoic acid?

The canonical SMILES for (2S)-2-[[5-chloro-2-ethoxy-4-[[(1S)-4-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxypropanoic acid is CCOc1cc(O[C@H]2CCc3c(-c4cccc(OCCCN5CC[C@@H](O)C5)c4C)cccc32)c(Cl)cc1CN[C@@H](CO)C(=O)O.

What is the InChIKey of (2S)-2-[[5-chloro-2-ethoxy-4-[[(1S)-4-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxypropanoic acid?

The InChIKey is MHZMZOYMQZGRID-BECIOFCFSA-N. The full InChI is InChI=1S/C35H43ClN2O7/c1-3-43-33-18-34(29(36)17-23(33)19-37-30(21-39)35(41)42)45-32-12-11-27-26(8-4-9-28(27)32)25-7-5-10-31(22(25)2)44-16-6-14-38-15-13-24(40)20-38/h4-5,7-10,17-18,24,30,32,37,39-40H,3,6,11-16,19-21H2,1-2H3,(H,41,42)/t24-,30+,32+/m1/s1.

What are the key properties of (2S)-2-[[5-chloro-2-ethoxy-4-[[(1S)-4-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxypropanoic acid?

(2S)-2-[[5-chloro-2-ethoxy-4-[[(1S)-4-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxypropanoic acid has a molecular weight of 639.19 g/mol, XLogP of 5.15, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[5-chloro-2-ethoxy-4-[[(1S)-4-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 137459135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).