N-[2-[2-[2-[2-[3-[1,3-bis[3-[2-[2-[2-[2-[[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-formylbenzamide

C66H94N14O19 — CID 146673151

About N-[2-[2-[2-[2-[3-[1,3-bis[3-[2-[2-[2-[2-[[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-formylbenzamide

N-[2-[2-[2-[2-[3-[1,3-bis[3-[2-[2-[2-[2-[[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-formylbenzamide (PubChem CID 146673151) has the molecular formula C66H94N14O19 and a molecular weight of 1387.56 g/mol. Its IUPAC name is N-[2-[2-[2-[2-[3-[1,3-bis[3-[2-[2-[2-[2-[[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-formylbenzamide.

Molecular Properties

• Compound Name: N-[2-[2-[2-[2-[3-[1,3-bis[3-[2-[2-[2-[2-[[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-formylbenzamide
• PubChem CID: 146673151
• Molecular Formula: C66H94N14O19
• Molecular Weight: 1387.56 g/mol
• Exact Mass: 1386.68
• IUPAC Name: N-[2-[2-[2-[2-[3-[1,3-bis[3-[2-[2-[2-[2-[[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-formylbenzamide
• SMILES: Cc1nnc(-c2ccc(CC(=O)NCCOCCOCCOCCNC(=O)CCOCC(COCCC(=O)NCCOCCOCCOCCNC(=O)Cc3ccc(-c4nnc(C)nn4)cc3)NC(=O)CCOCCOCCOCCOCCNC(=O)c3ccc(C=O)cc3)cc2)nn1
• InChI: InChI=1S/C66H94N14O19/c1-50-73-77-64(78-74-50)55-9-3-52(4-10-55)45-62(85)69-20-28-91-34-40-95-38-32-89-26-18-67-59(82)15-24-98-48-58(72-61(84)17-23-88-31-37-94-43-44-97-42-36-93-30-22-71-66(87)57-13-7-54(47-81)8-14-57)49-99-25-16-60(83)68-19-27-90-33-39-96-41-35-92-29-21-70-63(86)46-53-5-11-56(12-6-53)65-79-75-51(2)76-80-65/h3-14,47,58H,15-46,48-49H2,1-2H3,(H,67,82)(H,68,83)(H,69,85)(H,70,86)(H,71,87)(H,72,84)
• InChIKey: GCIAKGGRVBCSGV-UHFFFAOYSA-N
• XLogP: 0.14
• TPSA: 405.55 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 27
• Rotatable Bonds: 58
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1387.56
LogP ≤ 5	0.14
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[2-[3-[1,3-bis[3-[2-[2-[2-[2-[[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-formylbenzamide?

The IUPAC name of N-[2-[2-[2-[2-[3-[1,3-bis[3-[2-[2-[2-[2-[[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-formylbenzamide (CID 146673151) is N-[2-[2-[2-[2-[3-[1,3-bis[3-[2-[2-[2-[2-[[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-formylbenzamide.

What is the SMILES notation for N-[2-[2-[2-[2-[3-[1,3-bis[3-[2-[2-[2-[2-[[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-formylbenzamide?

The canonical SMILES for N-[2-[2-[2-[2-[3-[1,3-bis[3-[2-[2-[2-[2-[[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-formylbenzamide is Cc1nnc(-c2ccc(CC(=O)NCCOCCOCCOCCNC(=O)CCOCC(COCCC(=O)NCCOCCOCCOCCNC(=O)Cc3ccc(-c4nnc(C)nn4)cc3)NC(=O)CCOCCOCCOCCOCCNC(=O)c3ccc(C=O)cc3)cc2)nn1.

What is the InChIKey of N-[2-[2-[2-[2-[3-[1,3-bis[3-[2-[2-[2-[2-[[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-formylbenzamide?

The InChIKey is GCIAKGGRVBCSGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H94N14O19/c1-50-73-77-64(78-74-50)55-9-3-52(4-10-55)45-62(85)69-20-28-91-34-40-95-38-32-89-26-18-67-59(82)15-24-98-48-58(72-61(84)17-23-88-31-37-94-43-44-97-42-36-93-30-22-71-66(87)57-13-7-54(47-81)8-14-57)49-99-25-16-60(83)68-19-27-90-33-39-96-41-35-92-29-21-70-63(86)46-53-5-11-56(12-6-53)65-79-75-51(2)76-80-65/h3-14,47,58H,15-46,48-49H2,1-2H3,(H,67,82)(H,68,83)(H,69,85)(H,70,86)(H,71,87)(H,72,84).

What are the key properties of N-[2-[2-[2-[2-[3-[1,3-bis[3-[2-[2-[2-[2-[[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-formylbenzamide?

N-[2-[2-[2-[2-[3-[1,3-bis[3-[2-[2-[2-[2-[[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-formylbenzamide has a molecular weight of 1387.56 g/mol, XLogP of 0.14, 58 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[2-[2-[3-[1,3-bis[3-[2-[2-[2-[2-[[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-formylbenzamide is sourced from PubChem (CID 146673151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).