(2R)-2-[2-[[3-[cyclopropyl-[(2,3-dichlorophenyl)methyl]amino]-2-[[2-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]methyl]-3-oxopropyl]amino]ethyl]-3-methylbutanoic acid

C36H42Cl4N2O5 — CID 69093007

About (2R)-2-[2-[[3-[cyclopropyl-[(2,3-dichlorophenyl)methyl]amino]-2-[[2-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]methyl]-3-oxopropyl]amino]ethyl]-3-methylbutanoic acid

(2R)-2-[2-[[3-[cyclopropyl-[(2,3-dichlorophenyl)methyl]amino]-2-[[2-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]methyl]-3-oxopropyl]amino]ethyl]-3-methylbutanoic acid (PubChem CID 69093007) has the molecular formula C36H42Cl4N2O5 and a molecular weight of 724.55 g/mol. Its IUPAC name is (2R)-2-[2-[[3-[cyclopropyl-[(2,3-dichlorophenyl)methyl]amino]-2-[[2-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]methyl]-3-oxopropyl]amino]ethyl]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[2-[[3-[cyclopropyl-[(2,3-dichlorophenyl)methyl]amino]-2-[[2-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]methyl]-3-oxopropyl]amino]ethyl]-3-methylbutanoic acid
• PubChem CID: 69093007
• Molecular Formula: C36H42Cl4N2O5
• Molecular Weight: 724.55 g/mol
• Exact Mass: 722.18
• IUPAC Name: (2R)-2-[2-[[3-[cyclopropyl-[(2,3-dichlorophenyl)methyl]amino]-2-[[2-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]methyl]-3-oxopropyl]amino]ethyl]-3-methylbutanoic acid
• SMILES: Cc1cc(Cl)c(OCCOc2ccccc2CC(CNCC[C@@H](C(=O)O)C(C)C)C(=O)N(Cc2cccc(Cl)c2Cl)C2CC2)c(Cl)c1
• InChI: InChI=1S/C36H42Cl4N2O5/c1-22(2)28(36(44)45)13-14-41-20-26(35(43)42(27-11-12-27)21-25-8-6-9-29(37)33(25)40)19-24-7-4-5-10-32(24)46-15-16-47-34-30(38)17-23(3)18-31(34)39/h4-10,17-18,22,26-28,41H,11-16,19-21H2,1-3H3,(H,44,45)/t26?,28-/m1/s1
• InChIKey: XTZVCAZIXPYHEZ-SVNIRARHSA-N
• XLogP: 8.75
• TPSA: 88.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 18
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.55
LogP ≤ 5	8.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-[[3-[cyclopropyl-[(2,3-dichlorophenyl)methyl]amino]-2-[[2-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]methyl]-3-oxopropyl]amino]ethyl]-3-methylbutanoic acid?

The IUPAC name of (2R)-2-[2-[[3-[cyclopropyl-[(2,3-dichlorophenyl)methyl]amino]-2-[[2-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]methyl]-3-oxopropyl]amino]ethyl]-3-methylbutanoic acid (CID 69093007) is (2R)-2-[2-[[3-[cyclopropyl-[(2,3-dichlorophenyl)methyl]amino]-2-[[2-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]methyl]-3-oxopropyl]amino]ethyl]-3-methylbutanoic acid.

What is the SMILES notation for (2R)-2-[2-[[3-[cyclopropyl-[(2,3-dichlorophenyl)methyl]amino]-2-[[2-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]methyl]-3-oxopropyl]amino]ethyl]-3-methylbutanoic acid?

The canonical SMILES for (2R)-2-[2-[[3-[cyclopropyl-[(2,3-dichlorophenyl)methyl]amino]-2-[[2-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]methyl]-3-oxopropyl]amino]ethyl]-3-methylbutanoic acid is Cc1cc(Cl)c(OCCOc2ccccc2CC(CNCC[C@@H](C(=O)O)C(C)C)C(=O)N(Cc2cccc(Cl)c2Cl)C2CC2)c(Cl)c1.

What is the InChIKey of (2R)-2-[2-[[3-[cyclopropyl-[(2,3-dichlorophenyl)methyl]amino]-2-[[2-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]methyl]-3-oxopropyl]amino]ethyl]-3-methylbutanoic acid?

The InChIKey is XTZVCAZIXPYHEZ-SVNIRARHSA-N. The full InChI is InChI=1S/C36H42Cl4N2O5/c1-22(2)28(36(44)45)13-14-41-20-26(35(43)42(27-11-12-27)21-25-8-6-9-29(37)33(25)40)19-24-7-4-5-10-32(24)46-15-16-47-34-30(38)17-23(3)18-31(34)39/h4-10,17-18,22,26-28,41H,11-16,19-21H2,1-3H3,(H,44,45)/t26?,28-/m1/s1.

What are the key properties of (2R)-2-[2-[[3-[cyclopropyl-[(2,3-dichlorophenyl)methyl]amino]-2-[[2-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]methyl]-3-oxopropyl]amino]ethyl]-3-methylbutanoic acid?

(2R)-2-[2-[[3-[cyclopropyl-[(2,3-dichlorophenyl)methyl]amino]-2-[[2-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]methyl]-3-oxopropyl]amino]ethyl]-3-methylbutanoic acid has a molecular weight of 724.55 g/mol, XLogP of 8.75, 18 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[2-[[3-[cyclopropyl-[(2,3-dichlorophenyl)methyl]amino]-2-[[2-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]methyl]-3-oxopropyl]amino]ethyl]-3-methylbutanoic acid is sourced from PubChem (CID 69093007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).