2-amino-3-phenylpropanoic acid;ethyl-dimethyl-[3-[[2-[[5,11,17,23-tetratert-butyl-26,27,28-tris[2-[3-[ethyl(dimethyl)azaniumyl]propylamino]-2-oxoethoxy]-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]acetyl]amino]propyl]azanium;tetranitrate

C85H135N13O22S4 — CID 139245217

About 2-amino-3-phenylpropanoic acid;ethyl-dimethyl-[3-[[2-[[5,11,17,23-tetratert-butyl-26,27,28-tris[2-[3-[ethyl(dimethyl)azaniumyl]propylamino]-2-oxoethoxy]-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]acetyl]amino]propyl]azanium;tetranitrate

2-amino-3-phenylpropanoic acid;ethyl-dimethyl-[3-[[2-[[5,11,17,23-tetratert-butyl-26,27,28-tris[2-[3-[ethyl(dimethyl)azaniumyl]propylamino]-2-oxoethoxy]-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]acetyl]amino]propyl]azanium;tetranitrate (PubChem CID 139245217) has the molecular formula C85H135N13O22S4 and a molecular weight of 1819.35 g/mol. Its IUPAC name is 2-amino-3-phenylpropanoic acid;ethyl-dimethyl-[3-[[2-[[5,11,17,23-tetratert-butyl-26,27,28-tris[2-[3-[ethyl(dimethyl)azaniumyl]propylamino]-2-oxoethoxy]-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]acetyl]amino]propyl]azanium;tetranitrate.

Molecular Properties

• Compound Name: 2-amino-3-phenylpropanoic acid;ethyl-dimethyl-[3-[[2-[[5,11,17,23-tetratert-butyl-26,27,28-tris[2-[3-[ethyl(dimethyl)azaniumyl]propylamino]-2-oxoethoxy]-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]acetyl]amino]propyl]azanium;tetranitrate
• PubChem CID: 139245217
• Molecular Formula: C85H135N13O22S4
• Molecular Weight: 1819.35 g/mol
• Exact Mass: 1817.87
• IUPAC Name: 2-amino-3-phenylpropanoic acid;ethyl-dimethyl-[3-[[2-[[5,11,17,23-tetratert-butyl-26,27,28-tris[2-[3-[ethyl(dimethyl)azaniumyl]propylamino]-2-oxoethoxy]-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]acetyl]amino]propyl]azanium;tetranitrate
• SMILES: CC[N+](C)(C)CCCNC(=O)COc1c2cc(C(C)(C)C)cc1Sc1cc(C(C)(C)C)cc(c1OCC(=O)NCCC[N+](C)(C)CC)Sc1cc(C(C)(C)C)cc(c1OCC(=O)NCCC[N+](C)(C)CC)Sc1cc(C(C)(C)C)cc(c1OCC(=O)NCCC[N+](C)(C)CC)S2.NC(Cc1ccccc1)C(=O)O.O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-]
• InChI: InChI=1S/C76H120N8O8S4.C9H11NO2.4NO3/c1-25-81(17,18)37-29-33-77-65(85)49-89-69-57-41-53(73(5,6)7)42-58(69)94-60-44-55(75(11,12)13)46-62(71(60)91-51-67(87)79-35-31-39-83(21,22)27-3)96-64-48-56(76(14,15)16)47-63(72(64)92-52-68(88)80-36-32-40-84(23,24)28-4)95-61-45-54(74(8,9)10)43-59(93-57)70(61)90-50-66(86)78-34-30-38-82(19,20)26-2;10-8(9(11)12)6-7-4-2-1-3-5-7;4*2-1(3)4/h41-48H,25-40,49-52H2,1-24H3;1-5,8H,6,10H2,(H,11,12);;;;/q;;4*-1/p+4
• InChIKey: BEVPVBKQWDNEAC-UHFFFAOYSA-R
• XLogP: 13.40
• TPSA: 481.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 26
• Rotatable Bonds: 35
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1819.35
LogP ≤ 5	13.40
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-phenylpropanoic acid;ethyl-dimethyl-[3-[[2-[[5,11,17,23-tetratert-butyl-26,27,28-tris[2-[3-[ethyl(dimethyl)azaniumyl]propylamino]-2-oxoethoxy]-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]acetyl]amino]propyl]azanium;tetranitrate?

The IUPAC name of 2-amino-3-phenylpropanoic acid;ethyl-dimethyl-[3-[[2-[[5,11,17,23-tetratert-butyl-26,27,28-tris[2-[3-[ethyl(dimethyl)azaniumyl]propylamino]-2-oxoethoxy]-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]acetyl]amino]propyl]azanium;tetranitrate (CID 139245217) is 2-amino-3-phenylpropanoic acid;ethyl-dimethyl-[3-[[2-[[5,11,17,23-tetratert-butyl-26,27,28-tris[2-[3-[ethyl(dimethyl)azaniumyl]propylamino]-2-oxoethoxy]-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]acetyl]amino]propyl]azanium;tetranitrate.

What is the SMILES notation for 2-amino-3-phenylpropanoic acid;ethyl-dimethyl-[3-[[2-[[5,11,17,23-tetratert-butyl-26,27,28-tris[2-[3-[ethyl(dimethyl)azaniumyl]propylamino]-2-oxoethoxy]-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]acetyl]amino]propyl]azanium;tetranitrate?

The canonical SMILES for 2-amino-3-phenylpropanoic acid;ethyl-dimethyl-[3-[[2-[[5,11,17,23-tetratert-butyl-26,27,28-tris[2-[3-[ethyl(dimethyl)azaniumyl]propylamino]-2-oxoethoxy]-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]acetyl]amino]propyl]azanium;tetranitrate is CC[N+](C)(C)CCCNC(=O)COc1c2cc(C(C)(C)C)cc1Sc1cc(C(C)(C)C)cc(c1OCC(=O)NCCC[N+](C)(C)CC)Sc1cc(C(C)(C)C)cc(c1OCC(=O)NCCC[N+](C)(C)CC)Sc1cc(C(C)(C)C)cc(c1OCC(=O)NCCC[N+](C)(C)CC)S2.NC(Cc1ccccc1)C(=O)O.O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].

What is the InChIKey of 2-amino-3-phenylpropanoic acid;ethyl-dimethyl-[3-[[2-[[5,11,17,23-tetratert-butyl-26,27,28-tris[2-[3-[ethyl(dimethyl)azaniumyl]propylamino]-2-oxoethoxy]-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]acetyl]amino]propyl]azanium;tetranitrate?

The InChIKey is BEVPVBKQWDNEAC-UHFFFAOYSA-R. The full InChI is InChI=1S/C76H120N8O8S4.C9H11NO2.4NO3/c1-25-81(17,18)37-29-33-77-65(85)49-89-69-57-41-53(73(5,6)7)42-58(69)94-60-44-55(75(11,12)13)46-62(71(60)91-51-67(87)79-35-31-39-83(21,22)27-3)96-64-48-56(76(14,15)16)47-63(72(64)92-52-68(88)80-36-32-40-84(23,24)28-4)95-61-45-54(74(8,9)10)43-59(93-57)70(61)90-50-66(86)78-34-30-38-82(19,20)26-2;10-8(9(11)12)6-7-4-2-1-3-5-7;4*2-1(3)4/h41-48H,25-40,49-52H2,1-24H3;1-5,8H,6,10H2,(H,11,12);;;;/q;;4*-1/p+4.

What are the key properties of 2-amino-3-phenylpropanoic acid;ethyl-dimethyl-[3-[[2-[[5,11,17,23-tetratert-butyl-26,27,28-tris[2-[3-[ethyl(dimethyl)azaniumyl]propylamino]-2-oxoethoxy]-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]acetyl]amino]propyl]azanium;tetranitrate?

2-amino-3-phenylpropanoic acid;ethyl-dimethyl-[3-[[2-[[5,11,17,23-tetratert-butyl-26,27,28-tris[2-[3-[ethyl(dimethyl)azaniumyl]propylamino]-2-oxoethoxy]-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]acetyl]amino]propyl]azanium;tetranitrate has a molecular weight of 1819.35 g/mol, XLogP of 13.40, 35 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-3-phenylpropanoic acid;ethyl-dimethyl-[3-[[2-[[5,11,17,23-tetratert-butyl-26,27,28-tris[2-[3-[ethyl(dimethyl)azaniumyl]propylamino]-2-oxoethoxy]-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]acetyl]amino]propyl]azanium;tetranitrate is sourced from PubChem (CID 139245217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).