(2S)-3-[2-[3-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-4-hydroxyphenyl]-2-[6-[(4,6-diphenyl-2-pyridinyl)oxy]hexanoylamino]propanoic acid

C40H47N3O7 — CID 57067537

About (2S)-3-[2-[3-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-4-hydroxyphenyl]-2-[6-[(4,6-diphenyl-2-pyridinyl)oxy]hexanoylamino]propanoic acid

(2S)-3-[2-[3-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-4-hydroxyphenyl]-2-[6-[(4,6-diphenyl-2-pyridinyl)oxy]hexanoylamino]propanoic acid (PubChem CID 57067537) has the molecular formula C40H47N3O7 and a molecular weight of 681.83 g/mol. Its IUPAC name is (2S)-3-[2-[3-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-4-hydroxyphenyl]-2-[6-[(4,6-diphenyl-2-pyridinyl)oxy]hexanoylamino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[2-[3-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-4-hydroxyphenyl]-2-[6-[(4,6-diphenyl-2-pyridinyl)oxy]hexanoylamino]propanoic acid
• PubChem CID: 57067537
• Molecular Formula: C40H47N3O7
• Molecular Weight: 681.83 g/mol
• Exact Mass: 681.34
• IUPAC Name: (2S)-3-[2-[3-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-4-hydroxyphenyl]-2-[6-[(4,6-diphenyl-2-pyridinyl)oxy]hexanoylamino]propanoic acid
• SMILES: CC(C)(C)OC(=O)C(N)CCc1cc(O)ccc1C[C@H](NC(=O)CCCCCOc1cc(-c2ccccc2)cc(-c2ccccc2)n1)C(=O)O
• InChI: InChI=1S/C40H47N3O7/c1-40(2,3)50-39(48)33(41)21-19-29-23-32(44)20-18-30(29)24-35(38(46)47)42-36(45)17-11-6-12-22-49-37-26-31(27-13-7-4-8-14-27)25-34(43-37)28-15-9-5-10-16-28/h4-5,7-10,13-16,18,20,23,25-26,33,35,44H,6,11-12,17,19,21-22,24,41H2,1-3H3,(H,42,45)(H,46,47)/t33?,35-/m0/s1
• InChIKey: DRQUPLPXHBIBNZ-XZEQTHJSSA-N
• XLogP: 6.47
• TPSA: 161.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.83
LogP ≤ 5	6.47
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)-3-[2-[3-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-4-hydroxyphenyl]-2-[6-[(4,6-diphenyl-2-pyridinyl)oxy]hexanoylamino]propanoic acid?

The IUPAC name of (2S)-3-[2-[3-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-4-hydroxyphenyl]-2-[6-[(4,6-diphenyl-2-pyridinyl)oxy]hexanoylamino]propanoic acid (CID 57067537) is (2S)-3-[2-[3-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-4-hydroxyphenyl]-2-[6-[(4,6-diphenyl-2-pyridinyl)oxy]hexanoylamino]propanoic acid.

What is the SMILES notation for (2S)-3-[2-[3-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-4-hydroxyphenyl]-2-[6-[(4,6-diphenyl-2-pyridinyl)oxy]hexanoylamino]propanoic acid?

The canonical SMILES for (2S)-3-[2-[3-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-4-hydroxyphenyl]-2-[6-[(4,6-diphenyl-2-pyridinyl)oxy]hexanoylamino]propanoic acid is CC(C)(C)OC(=O)C(N)CCc1cc(O)ccc1C[C@H](NC(=O)CCCCCOc1cc(-c2ccccc2)cc(-c2ccccc2)n1)C(=O)O.

What is the InChIKey of (2S)-3-[2-[3-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-4-hydroxyphenyl]-2-[6-[(4,6-diphenyl-2-pyridinyl)oxy]hexanoylamino]propanoic acid?

The InChIKey is DRQUPLPXHBIBNZ-XZEQTHJSSA-N. The full InChI is InChI=1S/C40H47N3O7/c1-40(2,3)50-39(48)33(41)21-19-29-23-32(44)20-18-30(29)24-35(38(46)47)42-36(45)17-11-6-12-22-49-37-26-31(27-13-7-4-8-14-27)25-34(43-37)28-15-9-5-10-16-28/h4-5,7-10,13-16,18,20,23,25-26,33,35,44H,6,11-12,17,19,21-22,24,41H2,1-3H3,(H,42,45)(H,46,47)/t33?,35-/m0/s1.

What are the key properties of (2S)-3-[2-[3-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-4-hydroxyphenyl]-2-[6-[(4,6-diphenyl-2-pyridinyl)oxy]hexanoylamino]propanoic acid?

(2S)-3-[2-[3-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-4-hydroxyphenyl]-2-[6-[(4,6-diphenyl-2-pyridinyl)oxy]hexanoylamino]propanoic acid has a molecular weight of 681.83 g/mol, XLogP of 6.47, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[2-[3-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-4-hydroxyphenyl]-2-[6-[(4,6-diphenyl-2-pyridinyl)oxy]hexanoylamino]propanoic acid is sourced from PubChem (CID 57067537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).