3-[2-[2-[2-[3-[3-[[4-piperidin-1-yl-2-[5-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrazin-2-yl]phenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]propanoic acid

C45H55N5O8 — CID 118246649

About 3-[2-[2-[2-[3-[3-[[4-piperidin-1-yl-2-[5-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrazin-2-yl]phenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]propanoic acid

3-[2-[2-[2-[3-[3-[[4-piperidin-1-yl-2-[5-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrazin-2-yl]phenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]propanoic acid (PubChem CID 118246649) has the molecular formula C45H55N5O8 and a molecular weight of 793.96 g/mol. Its IUPAC name is 3-[2-[2-[2-[3-[3-[[4-piperidin-1-yl-2-[5-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrazin-2-yl]phenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[2-[2-[3-[3-[[4-piperidin-1-yl-2-[5-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrazin-2-yl]phenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]propanoic acid
• PubChem CID: 118246649
• Molecular Formula: C45H55N5O8
• Molecular Weight: 793.96 g/mol
• Exact Mass: 793.41
• IUPAC Name: 3-[2-[2-[2-[3-[3-[[4-piperidin-1-yl-2-[5-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrazin-2-yl]phenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]propanoic acid
• SMILES: O=C(O)CCOCCOCCOCCOCCCc1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cnc(C(=O)N[C@H]3CCCc4ccccc43)cn2)c1
• InChI: InChI=1S/C45H55N5O8/c51-43(52)18-22-56-24-26-58-28-27-57-25-23-55-21-8-10-33-9-6-13-35(29-33)44(53)48-40-17-16-36(50-19-4-1-5-20-50)30-38(40)41-31-47-42(32-46-41)45(54)49-39-15-7-12-34-11-2-3-14-37(34)39/h2-3,6,9,11,13-14,16-17,29-32,39H,1,4-5,7-8,10,12,15,18-28H2,(H,48,53)(H,49,54)(H,51,52)/t39-/m0/s1
• InChIKey: PJXJDHGHKIMXFB-KDXMTYKHSA-N
• XLogP: 6.67
• TPSA: 161.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.96
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[2-[3-[3-[[4-piperidin-1-yl-2-[5-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrazin-2-yl]phenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]propanoic acid?

The IUPAC name of 3-[2-[2-[2-[3-[3-[[4-piperidin-1-yl-2-[5-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrazin-2-yl]phenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]propanoic acid (CID 118246649) is 3-[2-[2-[2-[3-[3-[[4-piperidin-1-yl-2-[5-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrazin-2-yl]phenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]propanoic acid.

What is the SMILES notation for 3-[2-[2-[2-[3-[3-[[4-piperidin-1-yl-2-[5-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrazin-2-yl]phenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]propanoic acid?

The canonical SMILES for 3-[2-[2-[2-[3-[3-[[4-piperidin-1-yl-2-[5-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrazin-2-yl]phenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]propanoic acid is O=C(O)CCOCCOCCOCCOCCCc1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cnc(C(=O)N[C@H]3CCCc4ccccc43)cn2)c1.

What is the InChIKey of 3-[2-[2-[2-[3-[3-[[4-piperidin-1-yl-2-[5-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrazin-2-yl]phenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]propanoic acid?

The InChIKey is PJXJDHGHKIMXFB-KDXMTYKHSA-N. The full InChI is InChI=1S/C45H55N5O8/c51-43(52)18-22-56-24-26-58-28-27-57-25-23-55-21-8-10-33-9-6-13-35(29-33)44(53)48-40-17-16-36(50-19-4-1-5-20-50)30-38(40)41-31-47-42(32-46-41)45(54)49-39-15-7-12-34-11-2-3-14-37(34)39/h2-3,6,9,11,13-14,16-17,29-32,39H,1,4-5,7-8,10,12,15,18-28H2,(H,48,53)(H,49,54)(H,51,52)/t39-/m0/s1.

What are the key properties of 3-[2-[2-[2-[3-[3-[[4-piperidin-1-yl-2-[5-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrazin-2-yl]phenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]propanoic acid?

3-[2-[2-[2-[3-[3-[[4-piperidin-1-yl-2-[5-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrazin-2-yl]phenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]propanoic acid has a molecular weight of 793.96 g/mol, XLogP of 6.67, 22 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[2-[3-[3-[[4-piperidin-1-yl-2-[5-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrazin-2-yl]phenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]propanoic acid is sourced from PubChem (CID 118246649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).