(2S)-2-[(6-phenylpyrazine-2-carbonyl)amino]-3-[4-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propoxy]phenyl]propanoic acid

C32H32N4O4 — CID 157423918

About (2S)-2-[(6-phenylpyrazine-2-carbonyl)amino]-3-[4-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propoxy]phenyl]propanoic acid

(2S)-2-[(6-phenylpyrazine-2-carbonyl)amino]-3-[4-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propoxy]phenyl]propanoic acid (PubChem CID 157423918) has the molecular formula C32H32N4O4 and a molecular weight of 536.63 g/mol. Its IUPAC name is (2S)-2-[(6-phenylpyrazine-2-carbonyl)amino]-3-[4-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(6-phenylpyrazine-2-carbonyl)amino]-3-[4-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propoxy]phenyl]propanoic acid
• PubChem CID: 157423918
• Molecular Formula: C32H32N4O4
• Molecular Weight: 536.63 g/mol
• Exact Mass: 536.24
• IUPAC Name: (2S)-2-[(6-phenylpyrazine-2-carbonyl)amino]-3-[4-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propoxy]phenyl]propanoic acid
• SMILES: O=C(N[C@@H](Cc1ccc(OCCCc2ccc3c(n2)CCCC3)cc1)C(=O)O)c1cncc(-c2ccccc2)n1
• InChI: InChI=1S/C32H32N4O4/c37-31(30-21-33-20-29(35-30)23-7-2-1-3-8-23)36-28(32(38)39)19-22-12-16-26(17-13-22)40-18-6-10-25-15-14-24-9-4-5-11-27(24)34-25/h1-3,7-8,12-17,20-21,28H,4-6,9-11,18-19H2,(H,36,37)(H,38,39)/t28-/m0/s1
• InChIKey: NEYICNAVUUECBD-NDEPHWFRSA-N
• XLogP: 4.85
• TPSA: 114.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.63
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(6-phenylpyrazine-2-carbonyl)amino]-3-[4-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propoxy]phenyl]propanoic acid?

The IUPAC name of (2S)-2-[(6-phenylpyrazine-2-carbonyl)amino]-3-[4-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propoxy]phenyl]propanoic acid (CID 157423918) is (2S)-2-[(6-phenylpyrazine-2-carbonyl)amino]-3-[4-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propoxy]phenyl]propanoic acid.

What is the SMILES notation for (2S)-2-[(6-phenylpyrazine-2-carbonyl)amino]-3-[4-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propoxy]phenyl]propanoic acid?

The canonical SMILES for (2S)-2-[(6-phenylpyrazine-2-carbonyl)amino]-3-[4-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propoxy]phenyl]propanoic acid is O=C(N[C@@H](Cc1ccc(OCCCc2ccc3c(n2)CCCC3)cc1)C(=O)O)c1cncc(-c2ccccc2)n1.

What is the InChIKey of (2S)-2-[(6-phenylpyrazine-2-carbonyl)amino]-3-[4-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propoxy]phenyl]propanoic acid?

The InChIKey is NEYICNAVUUECBD-NDEPHWFRSA-N. The full InChI is InChI=1S/C32H32N4O4/c37-31(30-21-33-20-29(35-30)23-7-2-1-3-8-23)36-28(32(38)39)19-22-12-16-26(17-13-22)40-18-6-10-25-15-14-24-9-4-5-11-27(24)34-25/h1-3,7-8,12-17,20-21,28H,4-6,9-11,18-19H2,(H,36,37)(H,38,39)/t28-/m0/s1.

What are the key properties of (2S)-2-[(6-phenylpyrazine-2-carbonyl)amino]-3-[4-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propoxy]phenyl]propanoic acid?

(2S)-2-[(6-phenylpyrazine-2-carbonyl)amino]-3-[4-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propoxy]phenyl]propanoic acid has a molecular weight of 536.63 g/mol, XLogP of 4.85, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(6-phenylpyrazine-2-carbonyl)amino]-3-[4-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propoxy]phenyl]propanoic acid is sourced from PubChem (CID 157423918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).