2-amino-3-[4-[5-[(3-cyclopentyloxy-4-methoxyphenyl)methyl-methylamino]pyrazin-2-yl]phenyl]propanoic acid

C27H32N4O4 — CID 66649503

About 2-amino-3-[4-[5-[(3-cyclopentyloxy-4-methoxyphenyl)methyl-methylamino]pyrazin-2-yl]phenyl]propanoic acid

2-amino-3-[4-[5-[(3-cyclopentyloxy-4-methoxyphenyl)methyl-methylamino]pyrazin-2-yl]phenyl]propanoic acid (PubChem CID 66649503) has the molecular formula C27H32N4O4 and a molecular weight of 476.58 g/mol. Its IUPAC name is 2-amino-3-[4-[5-[(3-cyclopentyloxy-4-methoxyphenyl)methyl-methylamino]pyrazin-2-yl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-amino-3-[4-[5-[(3-cyclopentyloxy-4-methoxyphenyl)methyl-methylamino]pyrazin-2-yl]phenyl]propanoic acid
• PubChem CID: 66649503
• Molecular Formula: C27H32N4O4
• Molecular Weight: 476.58 g/mol
• Exact Mass: 476.24
• IUPAC Name: 2-amino-3-[4-[5-[(3-cyclopentyloxy-4-methoxyphenyl)methyl-methylamino]pyrazin-2-yl]phenyl]propanoic acid
• SMILES: COc1ccc(CN(C)c2cnc(-c3ccc(CC(N)C(=O)O)cc3)cn2)cc1OC1CCCC1
• InChI: InChI=1S/C27H32N4O4/c1-31(17-19-9-12-24(34-2)25(14-19)35-21-5-3-4-6-21)26-16-29-23(15-30-26)20-10-7-18(8-11-20)13-22(28)27(32)33/h7-12,14-16,21-22H,3-6,13,17,28H2,1-2H3,(H,32,33)
• InChIKey: VYBSVCHAYATELV-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 110.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.58
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[4-[5-[(3-cyclopentyloxy-4-methoxyphenyl)methyl-methylamino]pyrazin-2-yl]phenyl]propanoic acid?

The IUPAC name of 2-amino-3-[4-[5-[(3-cyclopentyloxy-4-methoxyphenyl)methyl-methylamino]pyrazin-2-yl]phenyl]propanoic acid (CID 66649503) is 2-amino-3-[4-[5-[(3-cyclopentyloxy-4-methoxyphenyl)methyl-methylamino]pyrazin-2-yl]phenyl]propanoic acid.

What is the SMILES notation for 2-amino-3-[4-[5-[(3-cyclopentyloxy-4-methoxyphenyl)methyl-methylamino]pyrazin-2-yl]phenyl]propanoic acid?

The canonical SMILES for 2-amino-3-[4-[5-[(3-cyclopentyloxy-4-methoxyphenyl)methyl-methylamino]pyrazin-2-yl]phenyl]propanoic acid is COc1ccc(CN(C)c2cnc(-c3ccc(CC(N)C(=O)O)cc3)cn2)cc1OC1CCCC1.

What is the InChIKey of 2-amino-3-[4-[5-[(3-cyclopentyloxy-4-methoxyphenyl)methyl-methylamino]pyrazin-2-yl]phenyl]propanoic acid?

The InChIKey is VYBSVCHAYATELV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O4/c1-31(17-19-9-12-24(34-2)25(14-19)35-21-5-3-4-6-21)26-16-29-23(15-30-26)20-10-7-18(8-11-20)13-22(28)27(32)33/h7-12,14-16,21-22H,3-6,13,17,28H2,1-2H3,(H,32,33).

What are the key properties of 2-amino-3-[4-[5-[(3-cyclopentyloxy-4-methoxyphenyl)methyl-methylamino]pyrazin-2-yl]phenyl]propanoic acid?

2-amino-3-[4-[5-[(3-cyclopentyloxy-4-methoxyphenyl)methyl-methylamino]pyrazin-2-yl]phenyl]propanoic acid has a molecular weight of 476.58 g/mol, XLogP of 4.06, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-3-[4-[5-[(3-cyclopentyloxy-4-methoxyphenyl)methyl-methylamino]pyrazin-2-yl]phenyl]propanoic acid is sourced from PubChem (CID 66649503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).