3-[2-[2-[2-[2-methoxyethyl-[2-[methyl-[3-[[4-piperidin-1-yl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]carbamoyl]benzoyl]amino]ethyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid

C50H64N6O9 — CID 77149243

About 3-[2-[2-[2-[2-methoxyethyl-[2-[methyl-[3-[[4-piperidin-1-yl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]carbamoyl]benzoyl]amino]ethyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid

3-[2-[2-[2-[2-methoxyethyl-[2-[methyl-[3-[[4-piperidin-1-yl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]carbamoyl]benzoyl]amino]ethyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid (PubChem CID 77149243) has the molecular formula C50H64N6O9 and a molecular weight of 893.09 g/mol. Its IUPAC name is 3-[2-[2-[2-[2-methoxyethyl-[2-[methyl-[3-[[4-piperidin-1-yl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]carbamoyl]benzoyl]amino]ethyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[2-[2-[2-methoxyethyl-[2-[methyl-[3-[[4-piperidin-1-yl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]carbamoyl]benzoyl]amino]ethyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid
• PubChem CID: 77149243
• Molecular Formula: C50H64N6O9
• Molecular Weight: 893.09 g/mol
• Exact Mass: 892.47
• IUPAC Name: 3-[2-[2-[2-[2-methoxyethyl-[2-[methyl-[3-[[4-piperidin-1-yl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]carbamoyl]benzoyl]amino]ethyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid
• SMILES: COCCN(CCOCCOCCOCCC(=O)O)CCN(C)C(=O)c1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(C(=O)NC3CCCc4ccccc43)ccn2)c1
• InChI: InChI=1S/C50H64N6O9/c1-54(23-24-55(25-28-62-2)26-29-64-31-33-65-32-30-63-27-19-47(57)58)50(61)40-13-8-12-38(34-40)48(59)53-45-17-16-41(56-21-6-3-7-22-56)36-43(45)46-35-39(18-20-51-46)49(60)52-44-15-9-11-37-10-4-5-14-42(37)44/h4-5,8,10,12-14,16-18,20,34-36,44H,3,6-7,9,11,15,19,21-33H2,1-2H3,(H,52,60)(H,53,59)(H,57,58)
• InChIKey: WCRYLLHANQQBNS-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 172.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 25
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	893.09
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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-[2-methoxyethyl-[2-[methyl-[3-[[4-piperidin-1-yl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]carbamoyl]benzoyl]amino]ethyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid?

The IUPAC name of 3-[2-[2-[2-[2-methoxyethyl-[2-[methyl-[3-[[4-piperidin-1-yl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]carbamoyl]benzoyl]amino]ethyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid (CID 77149243) is 3-[2-[2-[2-[2-methoxyethyl-[2-[methyl-[3-[[4-piperidin-1-yl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]carbamoyl]benzoyl]amino]ethyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid.

What is the SMILES notation for 3-[2-[2-[2-[2-methoxyethyl-[2-[methyl-[3-[[4-piperidin-1-yl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]carbamoyl]benzoyl]amino]ethyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid?

The canonical SMILES for 3-[2-[2-[2-[2-methoxyethyl-[2-[methyl-[3-[[4-piperidin-1-yl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]carbamoyl]benzoyl]amino]ethyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid is COCCN(CCOCCOCCOCCC(=O)O)CCN(C)C(=O)c1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(C(=O)NC3CCCc4ccccc43)ccn2)c1.

What is the InChIKey of 3-[2-[2-[2-[2-methoxyethyl-[2-[methyl-[3-[[4-piperidin-1-yl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]carbamoyl]benzoyl]amino]ethyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid?

The InChIKey is WCRYLLHANQQBNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H64N6O9/c1-54(23-24-55(25-28-62-2)26-29-64-31-33-65-32-30-63-27-19-47(57)58)50(61)40-13-8-12-38(34-40)48(59)53-45-17-16-41(56-21-6-3-7-22-56)36-43(45)46-35-39(18-20-51-46)49(60)52-44-15-9-11-37-10-4-5-14-42(37)44/h4-5,8,10,12-14,16-18,20,34-36,44H,3,6-7,9,11,15,19,21-33H2,1-2H3,(H,52,60)(H,53,59)(H,57,58).

What are the key properties of 3-[2-[2-[2-[2-methoxyethyl-[2-[methyl-[3-[[4-piperidin-1-yl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]carbamoyl]benzoyl]amino]ethyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid?

3-[2-[2-[2-[2-methoxyethyl-[2-[methyl-[3-[[4-piperidin-1-yl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]carbamoyl]benzoyl]amino]ethyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid has a molecular weight of 893.09 g/mol, XLogP of 6.34, 25 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[2-[2-methoxyethyl-[2-[methyl-[3-[[4-piperidin-1-yl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]carbamoyl]benzoyl]amino]ethyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid is sourced from PubChem (CID 77149243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).