2-amino-3-phenylpropanoic acid;3-(1,3-dioxoisoindol-2-yl)propyl-dimethyl-[3-[[2-[[5,11,17,23-tetratert-butyl-26,27,28-tris[2-[3-[3-(1,3-dioxoisoindol-2-yl)propyl-dimethylazaniumyl]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

C121H155N17O30S4 — CID 139245229

IUPAC2-amino-3-phenylpropanoic acid;3-(1,3-dioxoisoindol-2-yl)propyl-dimethyl-[3-[[2-[[5,11,17,23-tetratert-butyl-26,27,28-tris[2-[3-[3-(1,3-dioxoisoindol-2-yl)propyl-dimethylazaniumyl]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
SMILESCC(C)(C)c1cc2c(OCC(=O)NCCC[N+](C)(C)CCCN3C(=O)c4ccccc4C3=O)c(c1)Sc1cc(C(C)(C)C)cc(c1OCC(=O)NCCC[N+](C)(C)CCCN1C(=O)c3ccccc3C1=O)Sc1cc(C(C)(C)C)cc(c1OCC(=O)NCCC[N+](C)(C)CCCN1C(=O)c3ccccc3C1=O)Sc1cc(C(C)(C)C)cc(c1OCC(=O)NCCC[N+](C)(C)CCCN1C(=O)c3ccccc3C1=O)S2.NC(Cc1ccccc1)C(=O)O.O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-]
InChIInChI=1S/C112H140N12O16S4.C9H11NO2.4NO3/c1-109(2,3)73-61-85-97(137-69-93(125)113-45-29-53-121(13,14)57-33-49-117-101(129)77-37-21-22-38-78(77)102(117)130)86(62-73)142-88-64-75(111(7,8)9)66-90(99(88)139-71-95(127)115-47-31-55-123(17,18)59-35-51-119-105(133)81-41-25-26-42-82(81)106(119)134)144-92-68-76(112(10,11)12)67-91(100(92)140-72-96(128)116-48-32-56-124(19,20)60-36-52-120-107(135)83-43-27-28-44-84(83)108(120)136)143-89-65-74(110(4,5)6)63-87(141-85)98(89)138-70-94(126)114-46-30-54-122(15,16)58-34-50-118-103(131)79-39-23-24-40-80(79)104(118)132;10-8(9(11)12)6-7-4-2-1-3-5-7;4*2-1(3)4/h21-28,37-44,61-68H,29-36,45-60,69-72H2,1-20H3;1-5,8H,6,10H2,(H,11,12);;;;/q;;4*-1/p+4
InChIKeyBBGSIKHIZJIDJD-UHFFFAOYSA-R
MW2455.93 g/mol
LogP16.07
Rot. Bonds47

About 2-amino-3-phenylpropanoic acid;3-(1,3-dioxoisoindol-2-yl)propyl-dimethyl-[3-[[2-[[5,11,17,23-tetratert-butyl-26,27,28-tris[2-[3-[3-(1,3-dioxoisoindol-2-yl)propyl-dimethylazaniumyl]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;3-(1,3-dioxoisoindol-2-yl)propyl-dimethyl-[3-[[2-[[5,11,17,23-tetratert-butyl-26,27,28-tris[2-[3-[3-(1,3-dioxoisoindol-2-yl)propyl-dimethylazaniumyl]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 139245229) has the molecular formula C121H155N17O30S4 and a molecular weight of 2455.93 g/mol. Its IUPAC name is 2-amino-3-phenylpropanoic acid;3-(1,3-dioxoisoindol-2-yl)propyl-dimethyl-[3-[[2-[[5,11,17,23-tetratert-butyl-26,27,28-tris[2-[3-[3-(1,3-dioxoisoindol-2-yl)propyl-dimethylazaniumyl]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 Name2-amino-3-phenylpropanoic acid;3-(1,3-dioxoisoindol-2-yl)propyl-dimethyl-[3-[[2-[[5,11,17,23-tetratert-butyl-26,27,28-tris[2-[3-[3-(1,3-dioxoisoindol-2-yl)propyl-dimethylazaniumyl]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 CID139245229
Molecular FormulaC121H155N17O30S4
Molecular Weight2455.93 g/mol
Exact Mass2454.00
IUPAC Name2-amino-3-phenylpropanoic acid;3-(1,3-dioxoisoindol-2-yl)propyl-dimethyl-[3-[[2-[[5,11,17,23-tetratert-butyl-26,27,28-tris[2-[3-[3-(1,3-dioxoisoindol-2-yl)propyl-dimethylazaniumyl]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
SMILESCC(C)(C)c1cc2c(OCC(=O)NCCC[N+](C)(C)CCCN3C(=O)c4ccccc4C3=O)c(c1)Sc1cc(C(C)(C)C)cc(c1OCC(=O)NCCC[N+](C)(C)CCCN1C(=O)c3ccccc3C1=O)Sc1cc(C(C)(C)C)cc(c1OCC(=O)NCCC[N+](C)(C)CCCN1C(=O)c3ccccc3C1=O)Sc1cc(C(C)(C)C)cc(c1OCC(=O)NCCC[N+](C)(C)CCCN1C(=O)c3ccccc3C1=O)S2.NC(Cc1ccccc1)C(=O)O.O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-]
InChIInChI=1S/C112H140N12O16S4.C9H11NO2.4NO3/c1-109(2,3)73-61-85-97(137-69-93(125)113-45-29-53-121(13,14)57-33-49-117-101(129)77-37-21-22-38-78(77)102(117)130)86(62-73)142-88-64-75(111(7,8)9)66-90(99(88)139-71-95(127)115-47-31-55-123(17,18)59-35-51-119-105(133)81-41-25-26-42-82(81)106(119)134)144-92-68-76(112(10,11)12)67-91(100(92)140-72-96(128)116-48-32-56-124(19,20)60-36-52-120-107(135)83-43-27-28-44-84(83)108(120)136)143-89-65-74(110(4,5)6)63-87(141-85)98(89)138-70-94(126)114-46-30-54-122(15,16)58-34-50-118-103(131)79-39-23-24-40-80(79)104(118)132;10-8(9(11)12)6-7-4-2-1-3-5-7;4*2-1(3)4/h21-28,37-44,61-68H,29-36,45-60,69-72H2,1-20H3;1-5,8H,6,10H2,(H,11,12);;;;/q;;4*-1/p+4
InChIKeyBBGSIKHIZJIDJD-UHFFFAOYSA-R
XLogP16.07
TPSA630.96 Ų
H-Bond Donors6
H-Bond Acceptors34
Rotatable Bonds47
Heavy Atoms172
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002455.93
LogP ≤ 516.07
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1034

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': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2-amino-3-phenylpropanoic acid;3-(1,3-dioxoisoindol-2-yl)propyl-dimethyl-[3-[[2-[[5,11,17,23-tetratert-butyl-26,27,28-tris[2-[3-[3-(1,3-dioxoisoindol-2-yl)propyl-dimethylazaniumyl]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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-phenylpropanoic acid;3-(1,3-dioxoisoindol-2-yl)propyl-dimethyl-[3-[[2-[[5,11,17,23-tetratert-butyl-26,27,28-tris[2-[3-[3-(1,3-dioxoisoindol-2-yl)propyl-dimethylazaniumyl]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;3-(1,3-dioxoisoindol-2-yl)propyl-dimethyl-[3-[[2-[[5,11,17,23-tetratert-butyl-26,27,28-tris[2-[3-[3-(1,3-dioxoisoindol-2-yl)propyl-dimethylazaniumyl]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 139245229) is 2-amino-3-phenylpropanoic acid;3-(1,3-dioxoisoindol-2-yl)propyl-dimethyl-[3-[[2-[[5,11,17,23-tetratert-butyl-26,27,28-tris[2-[3-[3-(1,3-dioxoisoindol-2-yl)propyl-dimethylazaniumyl]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;3-(1,3-dioxoisoindol-2-yl)propyl-dimethyl-[3-[[2-[[5,11,17,23-tetratert-butyl-26,27,28-tris[2-[3-[3-(1,3-dioxoisoindol-2-yl)propyl-dimethylazaniumyl]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;3-(1,3-dioxoisoindol-2-yl)propyl-dimethyl-[3-[[2-[[5,11,17,23-tetratert-butyl-26,27,28-tris[2-[3-[3-(1,3-dioxoisoindol-2-yl)propyl-dimethylazaniumyl]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(C)(C)c1cc2c(OCC(=O)NCCC[N+](C)(C)CCCN3C(=O)c4ccccc4C3=O)c(c1)Sc1cc(C(C)(C)C)cc(c1OCC(=O)NCCC[N+](C)(C)CCCN1C(=O)c3ccccc3C1=O)Sc1cc(C(C)(C)C)cc(c1OCC(=O)NCCC[N+](C)(C)CCCN1C(=O)c3ccccc3C1=O)Sc1cc(C(C)(C)C)cc(c1OCC(=O)NCCC[N+](C)(C)CCCN1C(=O)c3ccccc3C1=O)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;3-(1,3-dioxoisoindol-2-yl)propyl-dimethyl-[3-[[2-[[5,11,17,23-tetratert-butyl-26,27,28-tris[2-[3-[3-(1,3-dioxoisoindol-2-yl)propyl-dimethylazaniumyl]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 BBGSIKHIZJIDJD-UHFFFAOYSA-R. The full InChI is InChI=1S/C112H140N12O16S4.C9H11NO2.4NO3/c1-109(2,3)73-61-85-97(137-69-93(125)113-45-29-53-121(13,14)57-33-49-117-101(129)77-37-21-22-38-78(77)102(117)130)86(62-73)142-88-64-75(111(7,8)9)66-90(99(88)139-71-95(127)115-47-31-55-123(17,18)59-35-51-119-105(133)81-41-25-26-42-82(81)106(119)134)144-92-68-76(112(10,11)12)67-91(100(92)140-72-96(128)116-48-32-56-124(19,20)60-36-52-120-107(135)83-43-27-28-44-84(83)108(120)136)143-89-65-74(110(4,5)6)63-87(141-85)98(89)138-70-94(126)114-46-30-54-122(15,16)58-34-50-118-103(131)79-39-23-24-40-80(79)104(118)132;10-8(9(11)12)6-7-4-2-1-3-5-7;4*2-1(3)4/h21-28,37-44,61-68H,29-36,45-60,69-72H2,1-20H3;1-5,8H,6,10H2,(H,11,12);;;;/q;;4*-1/p+4.
What are the key properties of 2-amino-3-phenylpropanoic acid;3-(1,3-dioxoisoindol-2-yl)propyl-dimethyl-[3-[[2-[[5,11,17,23-tetratert-butyl-26,27,28-tris[2-[3-[3-(1,3-dioxoisoindol-2-yl)propyl-dimethylazaniumyl]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;3-(1,3-dioxoisoindol-2-yl)propyl-dimethyl-[3-[[2-[[5,11,17,23-tetratert-butyl-26,27,28-tris[2-[3-[3-(1,3-dioxoisoindol-2-yl)propyl-dimethylazaniumyl]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 2455.93 g/mol, XLogP of 16.07, 47 rotatable bonds, 6 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-phenylpropanoic acid;3-(1,3-dioxoisoindol-2-yl)propyl-dimethyl-[3-[[2-[[5,11,17,23-tetratert-butyl-26,27,28-tris[2-[3-[3-(1,3-dioxoisoindol-2-yl)propyl-dimethylazaniumyl]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 139245229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).