(2R)-2-[[(2S)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propyl]amino]propanoic acid

C38H44N4O6 — CID 138545576

About (2R)-2-[[(2S)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propyl]amino]propanoic acid

(2R)-2-[[(2S)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propyl]amino]propanoic acid (PubChem CID 138545576) has the molecular formula C38H44N4O6 and a molecular weight of 652.79 g/mol. Its IUPAC name is (2R)-2-[[(2S)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[(2S)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propyl]amino]propanoic acid
• PubChem CID: 138545576
• Molecular Formula: C38H44N4O6
• Molecular Weight: 652.79 g/mol
• Exact Mass: 652.33
• IUPAC Name: (2R)-2-[[(2S)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propyl]amino]propanoic acid
• SMILES: CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@@H](CN[C@H](C)C(=O)O)NC(=O)c4ccc5c(c4)OCCO5)cc3)nc2)cc1
• InChI: InChI=1S/C38H44N4O6/c1-3-4-5-6-7-18-46-33-15-12-28(13-16-33)31-23-40-36(41-24-31)29-10-8-27(9-11-29)21-32(25-39-26(2)38(44)45)42-37(43)30-14-17-34-35(22-30)48-20-19-47-34/h8-17,22-24,26,32,39H,3-7,18-21,25H2,1-2H3,(H,42,43)(H,44,45)/t26-,32+/m1/s1
• InChIKey: ADLSICUUUFQYDK-DICHSLLOSA-N
• XLogP: 6.33
• TPSA: 131.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.79
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	3
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 (2R)-2-[[(2S)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propyl]amino]propanoic acid?

The IUPAC name of (2R)-2-[[(2S)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propyl]amino]propanoic acid (CID 138545576) is (2R)-2-[[(2S)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propyl]amino]propanoic acid.

What is the SMILES notation for (2R)-2-[[(2S)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propyl]amino]propanoic acid?

The canonical SMILES for (2R)-2-[[(2S)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propyl]amino]propanoic acid is CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@@H](CN[C@H](C)C(=O)O)NC(=O)c4ccc5c(c4)OCCO5)cc3)nc2)cc1.

What is the InChIKey of (2R)-2-[[(2S)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propyl]amino]propanoic acid?

The InChIKey is ADLSICUUUFQYDK-DICHSLLOSA-N. The full InChI is InChI=1S/C38H44N4O6/c1-3-4-5-6-7-18-46-33-15-12-28(13-16-33)31-23-40-36(41-24-31)29-10-8-27(9-11-29)21-32(25-39-26(2)38(44)45)42-37(43)30-14-17-34-35(22-30)48-20-19-47-34/h8-17,22-24,26,32,39H,3-7,18-21,25H2,1-2H3,(H,42,43)(H,44,45)/t26-,32+/m1/s1.

What are the key properties of (2R)-2-[[(2S)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propyl]amino]propanoic acid?

(2R)-2-[[(2S)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propyl]amino]propanoic acid has a molecular weight of 652.79 g/mol, XLogP of 6.33, 17 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(2S)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propyl]amino]propanoic acid is sourced from PubChem (CID 138545576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).