[2-[2-[(1R)-1-[2-[2-[2-[2-[(2R)-2-aminopropanoyl]oxyacetyl]oxy-3-[(1R)-1-cyclopropylethyl]phenyl]propyl]cyclopropyl]ethyl]-6-propan-2-ylphenoxy]-2-oxoethyl] (2S)-2-aminopropanoate

C38H52N2O8 — CID 167229379

About [2-[2-[(1R)-1-[2-[2-[2-[2-[(2R)-2-aminopropanoyl]oxyacetyl]oxy-3-[(1R)-1-cyclopropylethyl]phenyl]propyl]cyclopropyl]ethyl]-6-propan-2-ylphenoxy]-2-oxoethyl] (2S)-2-aminopropanoate

[2-[2-[(1R)-1-[2-[2-[2-[2-[(2R)-2-aminopropanoyl]oxyacetyl]oxy-3-[(1R)-1-cyclopropylethyl]phenyl]propyl]cyclopropyl]ethyl]-6-propan-2-ylphenoxy]-2-oxoethyl] (2S)-2-aminopropanoate (PubChem CID 167229379) has the molecular formula C38H52N2O8 and a molecular weight of 664.84 g/mol. Its IUPAC name is [2-[2-[(1R)-1-[2-[2-[2-[2-[(2R)-2-aminopropanoyl]oxyacetyl]oxy-3-[(1R)-1-cyclopropylethyl]phenyl]propyl]cyclopropyl]ethyl]-6-propan-2-ylphenoxy]-2-oxoethyl] (2S)-2-aminopropanoate.

Molecular Properties

• Compound Name: [2-[2-[(1R)-1-[2-[2-[2-[2-[(2R)-2-aminopropanoyl]oxyacetyl]oxy-3-[(1R)-1-cyclopropylethyl]phenyl]propyl]cyclopropyl]ethyl]-6-propan-2-ylphenoxy]-2-oxoethyl] (2S)-2-aminopropanoate
• PubChem CID: 167229379
• Molecular Formula: C38H52N2O8
• Molecular Weight: 664.84 g/mol
• Exact Mass: 664.37
• IUPAC Name: [2-[2-[(1R)-1-[2-[2-[2-[2-[(2R)-2-aminopropanoyl]oxyacetyl]oxy-3-[(1R)-1-cyclopropylethyl]phenyl]propyl]cyclopropyl]ethyl]-6-propan-2-ylphenoxy]-2-oxoethyl] (2S)-2-aminopropanoate
• SMILES: CC(C)c1cccc([C@H](C)C2CC2CC(C)c2cccc([C@H](C)C3CC3)c2OC(=O)COC(=O)[C@@H](C)N)c1OC(=O)COC(=O)[C@H](C)N
• InChI: InChI=1S/C38H52N2O8/c1-20(2)28-10-8-13-31(35(28)47-33(41)18-45-37(43)24(6)39)23(5)32-17-27(32)16-21(3)29-11-9-12-30(22(4)26-14-15-26)36(29)48-34(42)19-46-38(44)25(7)40/h8-13,20-27,32H,14-19,39-40H2,1-7H3/t21?,22-,23+,24+,25-,27?,32?/m1/s1
• InChIKey: LKCIZTRWZDWCTJ-HLUCRNNJSA-N
• XLogP: 5.85
• TPSA: 157.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.84
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[2-[(1R)-1-[2-[2-[2-[2-[(2R)-2-aminopropanoyl]oxyacetyl]oxy-3-[(1R)-1-cyclopropylethyl]phenyl]propyl]cyclopropyl]ethyl]-6-propan-2-ylphenoxy]-2-oxoethyl] (2S)-2-aminopropanoate?

The IUPAC name of [2-[2-[(1R)-1-[2-[2-[2-[2-[(2R)-2-aminopropanoyl]oxyacetyl]oxy-3-[(1R)-1-cyclopropylethyl]phenyl]propyl]cyclopropyl]ethyl]-6-propan-2-ylphenoxy]-2-oxoethyl] (2S)-2-aminopropanoate (CID 167229379) is [2-[2-[(1R)-1-[2-[2-[2-[2-[(2R)-2-aminopropanoyl]oxyacetyl]oxy-3-[(1R)-1-cyclopropylethyl]phenyl]propyl]cyclopropyl]ethyl]-6-propan-2-ylphenoxy]-2-oxoethyl] (2S)-2-aminopropanoate.

What is the SMILES notation for [2-[2-[(1R)-1-[2-[2-[2-[2-[(2R)-2-aminopropanoyl]oxyacetyl]oxy-3-[(1R)-1-cyclopropylethyl]phenyl]propyl]cyclopropyl]ethyl]-6-propan-2-ylphenoxy]-2-oxoethyl] (2S)-2-aminopropanoate?

The canonical SMILES for [2-[2-[(1R)-1-[2-[2-[2-[2-[(2R)-2-aminopropanoyl]oxyacetyl]oxy-3-[(1R)-1-cyclopropylethyl]phenyl]propyl]cyclopropyl]ethyl]-6-propan-2-ylphenoxy]-2-oxoethyl] (2S)-2-aminopropanoate is CC(C)c1cccc([C@H](C)C2CC2CC(C)c2cccc([C@H](C)C3CC3)c2OC(=O)COC(=O)[C@@H](C)N)c1OC(=O)COC(=O)[C@H](C)N.

What is the InChIKey of [2-[2-[(1R)-1-[2-[2-[2-[2-[(2R)-2-aminopropanoyl]oxyacetyl]oxy-3-[(1R)-1-cyclopropylethyl]phenyl]propyl]cyclopropyl]ethyl]-6-propan-2-ylphenoxy]-2-oxoethyl] (2S)-2-aminopropanoate?

The InChIKey is LKCIZTRWZDWCTJ-HLUCRNNJSA-N. The full InChI is InChI=1S/C38H52N2O8/c1-20(2)28-10-8-13-31(35(28)47-33(41)18-45-37(43)24(6)39)23(5)32-17-27(32)16-21(3)29-11-9-12-30(22(4)26-14-15-26)36(29)48-34(42)19-46-38(44)25(7)40/h8-13,20-27,32H,14-19,39-40H2,1-7H3/t21?,22-,23+,24+,25-,27?,32?/m1/s1.

What are the key properties of [2-[2-[(1R)-1-[2-[2-[2-[2-[(2R)-2-aminopropanoyl]oxyacetyl]oxy-3-[(1R)-1-cyclopropylethyl]phenyl]propyl]cyclopropyl]ethyl]-6-propan-2-ylphenoxy]-2-oxoethyl] (2S)-2-aminopropanoate?

[2-[2-[(1R)-1-[2-[2-[2-[2-[(2R)-2-aminopropanoyl]oxyacetyl]oxy-3-[(1R)-1-cyclopropylethyl]phenyl]propyl]cyclopropyl]ethyl]-6-propan-2-ylphenoxy]-2-oxoethyl] (2S)-2-aminopropanoate has a molecular weight of 664.84 g/mol, XLogP of 5.85, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-[(1R)-1-[2-[2-[2-[2-[(2R)-2-aminopropanoyl]oxyacetyl]oxy-3-[(1R)-1-cyclopropylethyl]phenyl]propyl]cyclopropyl]ethyl]-6-propan-2-ylphenoxy]-2-oxoethyl] (2S)-2-aminopropanoate is sourced from PubChem (CID 167229379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).