tert-butyl 3-[2-[2-[2-[methyl-[[1-[2-[methyl-[3-[[4-piperidin-1-yl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]carbamoyl]benzoyl]amino]ethyl]piperidin-2-yl]methyl]amino]ethoxy]ethoxy]ethoxy]propanoate

C58H79N7O8 — CID 123287719

About tert-butyl 3-[2-[2-[2-[methyl-[[1-[2-[methyl-[3-[[4-piperidin-1-yl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]carbamoyl]benzoyl]amino]ethyl]piperidin-2-yl]methyl]amino]ethoxy]ethoxy]ethoxy]propanoate

tert-butyl 3-[2-[2-[2-[methyl-[[1-[2-[methyl-[3-[[4-piperidin-1-yl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]carbamoyl]benzoyl]amino]ethyl]piperidin-2-yl]methyl]amino]ethoxy]ethoxy]ethoxy]propanoate (PubChem CID 123287719) has the molecular formula C58H79N7O8 and a molecular weight of 1002.31 g/mol. Its IUPAC name is tert-butyl 3-[2-[2-[2-[methyl-[[1-[2-[methyl-[3-[[4-piperidin-1-yl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]carbamoyl]benzoyl]amino]ethyl]piperidin-2-yl]methyl]amino]ethoxy]ethoxy]ethoxy]propanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[2-[2-[2-[methyl-[[1-[2-[methyl-[3-[[4-piperidin-1-yl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]carbamoyl]benzoyl]amino]ethyl]piperidin-2-yl]methyl]amino]ethoxy]ethoxy]ethoxy]propanoate
• PubChem CID: 123287719
• Molecular Formula: C58H79N7O8
• Molecular Weight: 1002.31 g/mol
• Exact Mass: 1001.60
• IUPAC Name: tert-butyl 3-[2-[2-[2-[methyl-[[1-[2-[methyl-[3-[[4-piperidin-1-yl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]carbamoyl]benzoyl]amino]ethyl]piperidin-2-yl]methyl]amino]ethoxy]ethoxy]ethoxy]propanoate
• SMILES: CN(CCOCCOCCOCCC(=O)OC(C)(C)C)CC1CCCCN1CCN(C)C(=O)c1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(C(=O)NC3CCCc4ccccc43)ccn2)c1
• InChI: InChI=1S/C58H79N7O8/c1-58(2,3)73-54(66)25-33-70-35-37-72-38-36-71-34-32-62(4)42-48-19-9-12-29-65(48)31-30-63(5)57(69)46-18-13-17-44(39-46)55(67)61-52-23-22-47(64-27-10-6-11-28-64)41-50(52)53-40-45(24-26-59-53)56(68)60-51-21-14-16-43-15-7-8-20-49(43)51/h7-8,13,15,17-18,20,22-24,26,39-41,48,51H,6,9-12,14,16,19,21,25,27-38,42H2,1-5H3,(H,60,68)(H,61,67)
• InChIKey: XVXUAYXBRQOSHO-UHFFFAOYSA-N
• XLogP: 8.44
• TPSA: 155.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 24
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1002.31
LogP ≤ 5	8.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[2-[2-[methyl-[[1-[2-[methyl-[3-[[4-piperidin-1-yl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]carbamoyl]benzoyl]amino]ethyl]piperidin-2-yl]methyl]amino]ethoxy]ethoxy]ethoxy]propanoate?

The IUPAC name of tert-butyl 3-[2-[2-[2-[methyl-[[1-[2-[methyl-[3-[[4-piperidin-1-yl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]carbamoyl]benzoyl]amino]ethyl]piperidin-2-yl]methyl]amino]ethoxy]ethoxy]ethoxy]propanoate (CID 123287719) is tert-butyl 3-[2-[2-[2-[methyl-[[1-[2-[methyl-[3-[[4-piperidin-1-yl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]carbamoyl]benzoyl]amino]ethyl]piperidin-2-yl]methyl]amino]ethoxy]ethoxy]ethoxy]propanoate.

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

The canonical SMILES for tert-butyl 3-[2-[2-[2-[methyl-[[1-[2-[methyl-[3-[[4-piperidin-1-yl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]carbamoyl]benzoyl]amino]ethyl]piperidin-2-yl]methyl]amino]ethoxy]ethoxy]ethoxy]propanoate is CN(CCOCCOCCOCCC(=O)OC(C)(C)C)CC1CCCCN1CCN(C)C(=O)c1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(C(=O)NC3CCCc4ccccc43)ccn2)c1.

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

The InChIKey is XVXUAYXBRQOSHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H79N7O8/c1-58(2,3)73-54(66)25-33-70-35-37-72-38-36-71-34-32-62(4)42-48-19-9-12-29-65(48)31-30-63(5)57(69)46-18-13-17-44(39-46)55(67)61-52-23-22-47(64-27-10-6-11-28-64)41-50(52)53-40-45(24-26-59-53)56(68)60-51-21-14-16-43-15-7-8-20-49(43)51/h7-8,13,15,17-18,20,22-24,26,39-41,48,51H,6,9-12,14,16,19,21,25,27-38,42H2,1-5H3,(H,60,68)(H,61,67).

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

tert-butyl 3-[2-[2-[2-[methyl-[[1-[2-[methyl-[3-[[4-piperidin-1-yl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]carbamoyl]benzoyl]amino]ethyl]piperidin-2-yl]methyl]amino]ethoxy]ethoxy]ethoxy]propanoate has a molecular weight of 1002.31 g/mol, XLogP of 8.44, 24 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[2-[2-[2-[methyl-[[1-[2-[methyl-[3-[[4-piperidin-1-yl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]carbamoyl]benzoyl]amino]ethyl]piperidin-2-yl]methyl]amino]ethoxy]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 123287719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).