2-[[5-chloro-6-[[(1S)-4-[2-chloro-6-[2-(2-hydroxyethylamino)ethoxy]-3-phenylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(3,5-dicyanophenyl)methoxy]-3-pyridinyl]methylamino]-3-hydroxy-2-methylpropanoic acid

C44H41Cl2N5O7 — CID 174995088

About 2-[[5-chloro-6-[[(1S)-4-[2-chloro-6-[2-(2-hydroxyethylamino)ethoxy]-3-phenylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(3,5-dicyanophenyl)methoxy]-3-pyridinyl]methylamino]-3-hydroxy-2-methylpropanoic acid

2-[[5-chloro-6-[[(1S)-4-[2-chloro-6-[2-(2-hydroxyethylamino)ethoxy]-3-phenylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(3,5-dicyanophenyl)methoxy]-3-pyridinyl]methylamino]-3-hydroxy-2-methylpropanoic acid (PubChem CID 174995088) has the molecular formula C44H41Cl2N5O7 and a molecular weight of 822.75 g/mol. Its IUPAC name is 2-[[5-chloro-6-[[(1S)-4-[2-chloro-6-[2-(2-hydroxyethylamino)ethoxy]-3-phenylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(3,5-dicyanophenyl)methoxy]-3-pyridinyl]methylamino]-3-hydroxy-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[5-chloro-6-[[(1S)-4-[2-chloro-6-[2-(2-hydroxyethylamino)ethoxy]-3-phenylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(3,5-dicyanophenyl)methoxy]-3-pyridinyl]methylamino]-3-hydroxy-2-methylpropanoic acid
• PubChem CID: 174995088
• Molecular Formula: C44H41Cl2N5O7
• Molecular Weight: 822.75 g/mol
• Exact Mass: 821.24
• IUPAC Name: 2-[[5-chloro-6-[[(1S)-4-[2-chloro-6-[2-(2-hydroxyethylamino)ethoxy]-3-phenylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(3,5-dicyanophenyl)methoxy]-3-pyridinyl]methylamino]-3-hydroxy-2-methylpropanoic acid
• SMILES: CC(CO)(NCc1cc(Cl)c(O[C@H]2CCc3c(-c4c(OCCNCCO)ccc(-c5ccccc5)c4Cl)cccc32)nc1OCc1cc(C#N)cc(C#N)c1)C(=O)O
• InChI: InChI=1S/C44H41Cl2N5O7/c1-44(26-53,43(54)55)50-24-31-21-36(45)42(51-41(31)57-25-29-19-27(22-47)18-28(20-29)23-48)58-37-12-11-33-34(37)8-5-9-35(33)39-38(56-17-15-49-14-16-52)13-10-32(40(39)46)30-6-3-2-4-7-30/h2-10,13,18-21,37,49-50,52-53H,11-12,14-17,24-26H2,1H3,(H,54,55)/t37-,44?/m0/s1
• InChIKey: NHGWFSXWFIQAPE-IWAABMQVSA-N
• XLogP: 7.00
• TPSA: 189.98 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	822.75
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	5
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 2-[[5-chloro-6-[[(1S)-4-[2-chloro-6-[2-(2-hydroxyethylamino)ethoxy]-3-phenylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(3,5-dicyanophenyl)methoxy]-3-pyridinyl]methylamino]-3-hydroxy-2-methylpropanoic acid?

The IUPAC name of 2-[[5-chloro-6-[[(1S)-4-[2-chloro-6-[2-(2-hydroxyethylamino)ethoxy]-3-phenylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(3,5-dicyanophenyl)methoxy]-3-pyridinyl]methylamino]-3-hydroxy-2-methylpropanoic acid (CID 174995088) is 2-[[5-chloro-6-[[(1S)-4-[2-chloro-6-[2-(2-hydroxyethylamino)ethoxy]-3-phenylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(3,5-dicyanophenyl)methoxy]-3-pyridinyl]methylamino]-3-hydroxy-2-methylpropanoic acid.

What is the SMILES notation for 2-[[5-chloro-6-[[(1S)-4-[2-chloro-6-[2-(2-hydroxyethylamino)ethoxy]-3-phenylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(3,5-dicyanophenyl)methoxy]-3-pyridinyl]methylamino]-3-hydroxy-2-methylpropanoic acid?

The canonical SMILES for 2-[[5-chloro-6-[[(1S)-4-[2-chloro-6-[2-(2-hydroxyethylamino)ethoxy]-3-phenylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(3,5-dicyanophenyl)methoxy]-3-pyridinyl]methylamino]-3-hydroxy-2-methylpropanoic acid is CC(CO)(NCc1cc(Cl)c(O[C@H]2CCc3c(-c4c(OCCNCCO)ccc(-c5ccccc5)c4Cl)cccc32)nc1OCc1cc(C#N)cc(C#N)c1)C(=O)O.

What is the InChIKey of 2-[[5-chloro-6-[[(1S)-4-[2-chloro-6-[2-(2-hydroxyethylamino)ethoxy]-3-phenylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(3,5-dicyanophenyl)methoxy]-3-pyridinyl]methylamino]-3-hydroxy-2-methylpropanoic acid?

The InChIKey is NHGWFSXWFIQAPE-IWAABMQVSA-N. The full InChI is InChI=1S/C44H41Cl2N5O7/c1-44(26-53,43(54)55)50-24-31-21-36(45)42(51-41(31)57-25-29-19-27(22-47)18-28(20-29)23-48)58-37-12-11-33-34(37)8-5-9-35(33)39-38(56-17-15-49-14-16-52)13-10-32(40(39)46)30-6-3-2-4-7-30/h2-10,13,18-21,37,49-50,52-53H,11-12,14-17,24-26H2,1H3,(H,54,55)/t37-,44?/m0/s1.

What are the key properties of 2-[[5-chloro-6-[[(1S)-4-[2-chloro-6-[2-(2-hydroxyethylamino)ethoxy]-3-phenylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(3,5-dicyanophenyl)methoxy]-3-pyridinyl]methylamino]-3-hydroxy-2-methylpropanoic acid?

2-[[5-chloro-6-[[(1S)-4-[2-chloro-6-[2-(2-hydroxyethylamino)ethoxy]-3-phenylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(3,5-dicyanophenyl)methoxy]-3-pyridinyl]methylamino]-3-hydroxy-2-methylpropanoic acid has a molecular weight of 822.75 g/mol, XLogP of 7.00, 18 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-chloro-6-[[(1S)-4-[2-chloro-6-[2-(2-hydroxyethylamino)ethoxy]-3-phenylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(3,5-dicyanophenyl)methoxy]-3-pyridinyl]methylamino]-3-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 174995088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).