benzyl N-[1-amino-8-[2-(2-aminoethoxy)ethoxy]-1,5-dioxooctan-4-yl]carbamate;benzyl N-[1-amino-1,5-dioxo-8-[2-[2-[[4-oxo-6-[4-(1,2,4,5-tetrazin-3-yl)phenyl]hexanoyl]amino]ethoxy]ethoxy]octan-4-yl]carbamate;(2,5-dioxopyrrolidin-1-yl) 4-oxo-4-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methylamino]butanoate

C71H90N16O19 — CID 159228610

About benzyl N-[1-amino-8-[2-(2-aminoethoxy)ethoxy]-1,5-dioxooctan-4-yl]carbamate;benzyl N-[1-amino-1,5-dioxo-8-[2-[2-[[4-oxo-6-[4-(1,2,4,5-tetrazin-3-yl)phenyl]hexanoyl]amino]ethoxy]ethoxy]octan-4-yl]carbamate;(2,5-dioxopyrrolidin-1-yl) 4-oxo-4-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methylamino]butanoate

benzyl N-[1-amino-8-[2-(2-aminoethoxy)ethoxy]-1,5-dioxooctan-4-yl]carbamate;benzyl N-[1-amino-1,5-dioxo-8-[2-[2-[[4-oxo-6-[4-(1,2,4,5-tetrazin-3-yl)phenyl]hexanoyl]amino]ethoxy]ethoxy]octan-4-yl]carbamate;(2,5-dioxopyrrolidin-1-yl) 4-oxo-4-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methylamino]butanoate (PubChem CID 159228610) has the molecular formula C71H90N16O19 and a molecular weight of 1471.59 g/mol. Its IUPAC name is benzyl N-[1-amino-8-[2-(2-aminoethoxy)ethoxy]-1,5-dioxooctan-4-yl]carbamate;benzyl N-[1-amino-1,5-dioxo-8-[2-[2-[[4-oxo-6-[4-(1,2,4,5-tetrazin-3-yl)phenyl]hexanoyl]amino]ethoxy]ethoxy]octan-4-yl]carbamate;(2,5-dioxopyrrolidin-1-yl) 4-oxo-4-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methylamino]butanoate.

Molecular Properties

• Compound Name: benzyl N-[1-amino-8-[2-(2-aminoethoxy)ethoxy]-1,5-dioxooctan-4-yl]carbamate;benzyl N-[1-amino-1,5-dioxo-8-[2-[2-[[4-oxo-6-[4-(1,2,4,5-tetrazin-3-yl)phenyl]hexanoyl]amino]ethoxy]ethoxy]octan-4-yl]carbamate;(2,5-dioxopyrrolidin-1-yl) 4-oxo-4-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methylamino]butanoate
• PubChem CID: 159228610
• Molecular Formula: C71H90N16O19
• Molecular Weight: 1471.59 g/mol
• Exact Mass: 1470.66
• IUPAC Name: benzyl N-[1-amino-8-[2-(2-aminoethoxy)ethoxy]-1,5-dioxooctan-4-yl]carbamate;benzyl N-[1-amino-1,5-dioxo-8-[2-[2-[[4-oxo-6-[4-(1,2,4,5-tetrazin-3-yl)phenyl]hexanoyl]amino]ethoxy]ethoxy]octan-4-yl]carbamate;(2,5-dioxopyrrolidin-1-yl) 4-oxo-4-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methylamino]butanoate
• SMILES: NC(=O)CCC(NC(=O)OCc1ccccc1)C(=O)CCCOCCOCCNC(=O)CCC(=O)CCc1ccc(-c2nncnn2)cc1.NCCOCCOCCCC(=O)C(CCC(N)=O)NC(=O)OCc1ccccc1.O=C(CCC(=O)ON1C(=O)CCC1=O)NCc1ccc(-c2nncnn2)cc1
• InChI: InChI=1S/C34H43N7O8.C20H31N3O6.C17H16N6O5/c35-31(44)16-15-29(39-34(46)49-23-26-5-2-1-3-6-26)30(43)7-4-19-47-21-22-48-20-18-36-32(45)17-14-28(42)13-10-25-8-11-27(12-9-25)33-40-37-24-38-41-33;21-10-12-28-14-13-27-11-4-7-18(24)17(8-9-19(22)25)23-20(26)29-15-16-5-2-1-3-6-16;24-13(5-8-16(27)28-23-14(25)6-7-15(23)26)18-9-11-1-3-12(4-2-11)17-21-19-10-20-22-17/h1-3,5-6,8-9,11-12,24,29H,4,7,10,13-23H2,(H2,35,44)(H,36,45)(H,39,46);1-3,5-6,17H,4,7-15,21H2,(H2,22,25)(H,23,26);1-4,10H,5-9H2,(H,18,24)
• InChIKey: KSPKWWQGWMNERU-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 501.99 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 28
• Rotatable Bonds: 47
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1471.59
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-amino-8-[2-(2-aminoethoxy)ethoxy]-1,5-dioxooctan-4-yl]carbamate;benzyl N-[1-amino-1,5-dioxo-8-[2-[2-[[4-oxo-6-[4-(1,2,4,5-tetrazin-3-yl)phenyl]hexanoyl]amino]ethoxy]ethoxy]octan-4-yl]carbamate;(2,5-dioxopyrrolidin-1-yl) 4-oxo-4-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methylamino]butanoate?

The IUPAC name of benzyl N-[1-amino-8-[2-(2-aminoethoxy)ethoxy]-1,5-dioxooctan-4-yl]carbamate;benzyl N-[1-amino-1,5-dioxo-8-[2-[2-[[4-oxo-6-[4-(1,2,4,5-tetrazin-3-yl)phenyl]hexanoyl]amino]ethoxy]ethoxy]octan-4-yl]carbamate;(2,5-dioxopyrrolidin-1-yl) 4-oxo-4-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methylamino]butanoate (CID 159228610) is benzyl N-[1-amino-8-[2-(2-aminoethoxy)ethoxy]-1,5-dioxooctan-4-yl]carbamate;benzyl N-[1-amino-1,5-dioxo-8-[2-[2-[[4-oxo-6-[4-(1,2,4,5-tetrazin-3-yl)phenyl]hexanoyl]amino]ethoxy]ethoxy]octan-4-yl]carbamate;(2,5-dioxopyrrolidin-1-yl) 4-oxo-4-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methylamino]butanoate.

What is the SMILES notation for benzyl N-[1-amino-8-[2-(2-aminoethoxy)ethoxy]-1,5-dioxooctan-4-yl]carbamate;benzyl N-[1-amino-1,5-dioxo-8-[2-[2-[[4-oxo-6-[4-(1,2,4,5-tetrazin-3-yl)phenyl]hexanoyl]amino]ethoxy]ethoxy]octan-4-yl]carbamate;(2,5-dioxopyrrolidin-1-yl) 4-oxo-4-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methylamino]butanoate?

The canonical SMILES for benzyl N-[1-amino-8-[2-(2-aminoethoxy)ethoxy]-1,5-dioxooctan-4-yl]carbamate;benzyl N-[1-amino-1,5-dioxo-8-[2-[2-[[4-oxo-6-[4-(1,2,4,5-tetrazin-3-yl)phenyl]hexanoyl]amino]ethoxy]ethoxy]octan-4-yl]carbamate;(2,5-dioxopyrrolidin-1-yl) 4-oxo-4-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methylamino]butanoate is NC(=O)CCC(NC(=O)OCc1ccccc1)C(=O)CCCOCCOCCNC(=O)CCC(=O)CCc1ccc(-c2nncnn2)cc1.NCCOCCOCCCC(=O)C(CCC(N)=O)NC(=O)OCc1ccccc1.O=C(CCC(=O)ON1C(=O)CCC1=O)NCc1ccc(-c2nncnn2)cc1.

What is the InChIKey of benzyl N-[1-amino-8-[2-(2-aminoethoxy)ethoxy]-1,5-dioxooctan-4-yl]carbamate;benzyl N-[1-amino-1,5-dioxo-8-[2-[2-[[4-oxo-6-[4-(1,2,4,5-tetrazin-3-yl)phenyl]hexanoyl]amino]ethoxy]ethoxy]octan-4-yl]carbamate;(2,5-dioxopyrrolidin-1-yl) 4-oxo-4-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methylamino]butanoate?

The InChIKey is KSPKWWQGWMNERU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43N7O8.C20H31N3O6.C17H16N6O5/c35-31(44)16-15-29(39-34(46)49-23-26-5-2-1-3-6-26)30(43)7-4-19-47-21-22-48-20-18-36-32(45)17-14-28(42)13-10-25-8-11-27(12-9-25)33-40-37-24-38-41-33;21-10-12-28-14-13-27-11-4-7-18(24)17(8-9-19(22)25)23-20(26)29-15-16-5-2-1-3-6-16;24-13(5-8-16(27)28-23-14(25)6-7-15(23)26)18-9-11-1-3-12(4-2-11)17-21-19-10-20-22-17/h1-3,5-6,8-9,11-12,24,29H,4,7,10,13-23H2,(H2,35,44)(H,36,45)(H,39,46);1-3,5-6,17H,4,7-15,21H2,(H2,22,25)(H,23,26);1-4,10H,5-9H2,(H,18,24).

What are the key properties of benzyl N-[1-amino-8-[2-(2-aminoethoxy)ethoxy]-1,5-dioxooctan-4-yl]carbamate;benzyl N-[1-amino-1,5-dioxo-8-[2-[2-[[4-oxo-6-[4-(1,2,4,5-tetrazin-3-yl)phenyl]hexanoyl]amino]ethoxy]ethoxy]octan-4-yl]carbamate;(2,5-dioxopyrrolidin-1-yl) 4-oxo-4-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methylamino]butanoate?

benzyl N-[1-amino-8-[2-(2-aminoethoxy)ethoxy]-1,5-dioxooctan-4-yl]carbamate;benzyl N-[1-amino-1,5-dioxo-8-[2-[2-[[4-oxo-6-[4-(1,2,4,5-tetrazin-3-yl)phenyl]hexanoyl]amino]ethoxy]ethoxy]octan-4-yl]carbamate;(2,5-dioxopyrrolidin-1-yl) 4-oxo-4-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methylamino]butanoate has a molecular weight of 1471.59 g/mol, XLogP of 3.10, 47 rotatable bonds, 7 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[1-amino-8-[2-(2-aminoethoxy)ethoxy]-1,5-dioxooctan-4-yl]carbamate;benzyl N-[1-amino-1,5-dioxo-8-[2-[2-[[4-oxo-6-[4-(1,2,4,5-tetrazin-3-yl)phenyl]hexanoyl]amino]ethoxy]ethoxy]octan-4-yl]carbamate;(2,5-dioxopyrrolidin-1-yl) 4-oxo-4-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methylamino]butanoate is sourced from PubChem (CID 159228610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).