bis((5-amino-5-carboxypentyl)azanium);bis(2-amino-5-(diaminomethylideneamino)pentanoic acid);2-amino-2-(hydroxymethyl)propane-1,3-diol;bis([4-[4-[[2-(3-ethoxycyclobutyl)-5-pyridin-2-yl-1H-pyrazol-2-ium-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl dihydrogen phosphate);bis([4-[4-[[1-(3-ethoxycyclobutyl)-3-pyridin-2-ylpyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl dihydrogen phosphate)

C116H167N41O35P4S4+4 — CID 160685505

IUPACbis((5-amino-5-carboxypentyl)azanium);bis(2-amino-5-(diaminomethylideneamino)pentanoic acid);2-amino-2-(hydroxymethyl)propane-1,3-diol;bis([4-[4-[[2-(3-ethoxycyclobutyl)-5-pyridin-2-yl-1H-pyrazol-2-ium-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl dihydrogen phosphate);bis([4-[4-[[1-(3-ethoxycyclobutyl)-3-pyridin-2-ylpyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl dihydrogen phosphate)
SMILESCCOC1CC([n+]2cc(NC(=O)c3csc(-c4cnn(COP(=O)(O)O)c4)n3)c(-c3ccccn3)[nH]2)C1.CCOC1CC([n+]2cc(NC(=O)c3csc(-c4cnn(COP(=O)(O)O)c4)n3)c(-c3ccccn3)[nH]2)C1.CCOC1CC(n2cc(NC(=O)c3csc(-c4cnn(COP(=O)(O)O)c4)n3)c(-c3ccccn3)n2)C1.CCOC1CC(n2cc(NC(=O)c3csc(-c4cnn(COP(=O)(O)O)c4)n3)c(-c3ccccn3)n2)C1.NC(CCCC[NH3+])C(=O)O.NC(CCCC[NH3+])C(=O)O.NC(CO)(CO)CO.NC(N)=NCCCC(N)C(=O)O.NC(N)=NCCCC(N)C(=O)O
InChIInChI=1S/4C22H24N7O6PS.2C6H14N4O2.2C6H14N2O2.C4H11NO3/c4*1-2-34-16-7-15(8-16)29-11-18(20(27-29)17-5-3-4-6-23-17)25-21(30)19-12-37-22(26-19)14-9-24-28(10-14)13-35-36(31,32)33;2*7-4(5(11)12)2-1-3-10-6(8)9;2*7-4-2-1-3-5(8)6(9)10;5-4(1-6,2-7)3-8/h2*3-6,9-12,15-16H,2,7-8,13H2,1H3,(H,25,30)(H2,31,32,33);2*3-6,9-12,15-16H,2,7-8,13H2,1H3,(H3,25,30,31,32,33);2*4H,1-3,7H2,(H,11,12)(H4,8,9,10);2*5H,1-4,7-8H2,(H,9,10);6-8H,1-3,5H2/p+4
InChIKeyUTAUCIUUHRVUQJ-UHFFFAOYSA-R
MW2948.03 g/mol
LogP4.32
Rot. Bonds63

About bis((5-amino-5-carboxypentyl)azanium);bis(2-amino-5-(diaminomethylideneamino)pentanoic acid);2-amino-2-(hydroxymethyl)propane-1,3-diol;bis([4-[4-[[2-(3-ethoxycyclobutyl)-5-pyridin-2-yl-1H-pyrazol-2-ium-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl dihydrogen phosphate);bis([4-[4-[[1-(3-ethoxycyclobutyl)-3-pyridin-2-ylpyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl dihydrogen phosphate)

bis((5-amino-5-carboxypentyl)azanium);bis(2-amino-5-(diaminomethylideneamino)pentanoic acid);2-amino-2-(hydroxymethyl)propane-1,3-diol;bis([4-[4-[[2-(3-ethoxycyclobutyl)-5-pyridin-2-yl-1H-pyrazol-2-ium-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl dihydrogen phosphate);bis([4-[4-[[1-(3-ethoxycyclobutyl)-3-pyridin-2-ylpyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl dihydrogen phosphate) (PubChem CID 160685505) has the molecular formula C116H167N41O35P4S4+4 and a molecular weight of 2948.03 g/mol. Its IUPAC name is bis((5-amino-5-carboxypentyl)azanium);bis(2-amino-5-(diaminomethylideneamino)pentanoic acid);2-amino-2-(hydroxymethyl)propane-1,3-diol;bis([4-[4-[[2-(3-ethoxycyclobutyl)-5-pyridin-2-yl-1H-pyrazol-2-ium-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl dihydrogen phosphate);bis([4-[4-[[1-(3-ethoxycyclobutyl)-3-pyridin-2-ylpyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl dihydrogen phosphate).

Molecular Properties

Compound Namebis((5-amino-5-carboxypentyl)azanium);bis(2-amino-5-(diaminomethylideneamino)pentanoic acid);2-amino-2-(hydroxymethyl)propane-1,3-diol;bis([4-[4-[[2-(3-ethoxycyclobutyl)-5-pyridin-2-yl-1H-pyrazol-2-ium-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl dihydrogen phosphate);bis([4-[4-[[1-(3-ethoxycyclobutyl)-3-pyridin-2-ylpyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl dihydrogen phosphate)
PubChem CID160685505
Molecular FormulaC116H167N41O35P4S4+4
Molecular Weight2948.03 g/mol
Exact Mass2946.04
IUPAC Namebis((5-amino-5-carboxypentyl)azanium);bis(2-amino-5-(diaminomethylideneamino)pentanoic acid);2-amino-2-(hydroxymethyl)propane-1,3-diol;bis([4-[4-[[2-(3-ethoxycyclobutyl)-5-pyridin-2-yl-1H-pyrazol-2-ium-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl dihydrogen phosphate);bis([4-[4-[[1-(3-ethoxycyclobutyl)-3-pyridin-2-ylpyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl dihydrogen phosphate)
SMILESCCOC1CC([n+]2cc(NC(=O)c3csc(-c4cnn(COP(=O)(O)O)c4)n3)c(-c3ccccn3)[nH]2)C1.CCOC1CC([n+]2cc(NC(=O)c3csc(-c4cnn(COP(=O)(O)O)c4)n3)c(-c3ccccn3)[nH]2)C1.CCOC1CC(n2cc(NC(=O)c3csc(-c4cnn(COP(=O)(O)O)c4)n3)c(-c3ccccn3)n2)C1.CCOC1CC(n2cc(NC(=O)c3csc(-c4cnn(COP(=O)(O)O)c4)n3)c(-c3ccccn3)n2)C1.NC(CCCC[NH3+])C(=O)O.NC(CCCC[NH3+])C(=O)O.NC(CO)(CO)CO.NC(N)=NCCCC(N)C(=O)O.NC(N)=NCCCC(N)C(=O)O
InChIInChI=1S/4C22H24N7O6PS.2C6H14N4O2.2C6H14N2O2.C4H11NO3/c4*1-2-34-16-7-15(8-16)29-11-18(20(27-29)17-5-3-4-6-23-17)25-21(30)19-12-37-22(26-19)14-9-24-28(10-14)13-35-36(31,32)33;2*7-4(5(11)12)2-1-3-10-6(8)9;2*7-4-2-1-3-5(8)6(9)10;5-4(1-6,2-7)3-8/h2*3-6,9-12,15-16H,2,7-8,13H2,1H3,(H,25,30)(H2,31,32,33);2*3-6,9-12,15-16H,2,7-8,13H2,1H3,(H3,25,30,31,32,33);2*4H,1-3,7H2,(H,11,12)(H4,8,9,10);2*5H,1-4,7-8H2,(H,9,10);6-8H,1-3,5H2/p+4
InChIKeyUTAUCIUUHRVUQJ-UHFFFAOYSA-R
XLogP4.32
TPSA1193.81 Ų
H-Bond Donors32
H-Bond Acceptors54
Rotatable Bonds63
Heavy Atoms200
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002948.03
LogP ≤ 54.32
H-Bond Donors ≤ 532
H-Bond Acceptors ≤ 1054

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze bis((5-amino-5-carboxypentyl)azanium);bis(2-amino-5-(diaminomethylideneamino)pentanoic acid);2-amino-2-(hydroxymethyl)propane-1,3-diol;bis([4-[4-[[2-(3-ethoxycyclobutyl)-5-pyridin-2-yl-1H-pyrazol-2-ium-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl dihydrogen phosphate);bis([4-[4-[[1-(3-ethoxycyclobutyl)-3-pyridin-2-ylpyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl dihydrogen phosphate) with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis((5-amino-5-carboxypentyl)azanium);bis(2-amino-5-(diaminomethylideneamino)pentanoic acid);2-amino-2-(hydroxymethyl)propane-1,3-diol;bis([4-[4-[[2-(3-ethoxycyclobutyl)-5-pyridin-2-yl-1H-pyrazol-2-ium-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl dihydrogen phosphate);bis([4-[4-[[1-(3-ethoxycyclobutyl)-3-pyridin-2-ylpyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl dihydrogen phosphate)?
The IUPAC name of bis((5-amino-5-carboxypentyl)azanium);bis(2-amino-5-(diaminomethylideneamino)pentanoic acid);2-amino-2-(hydroxymethyl)propane-1,3-diol;bis([4-[4-[[2-(3-ethoxycyclobutyl)-5-pyridin-2-yl-1H-pyrazol-2-ium-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl dihydrogen phosphate);bis([4-[4-[[1-(3-ethoxycyclobutyl)-3-pyridin-2-ylpyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl dihydrogen phosphate) (CID 160685505) is bis((5-amino-5-carboxypentyl)azanium);bis(2-amino-5-(diaminomethylideneamino)pentanoic acid);2-amino-2-(hydroxymethyl)propane-1,3-diol;bis([4-[4-[[2-(3-ethoxycyclobutyl)-5-pyridin-2-yl-1H-pyrazol-2-ium-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl dihydrogen phosphate);bis([4-[4-[[1-(3-ethoxycyclobutyl)-3-pyridin-2-ylpyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl dihydrogen phosphate).
What is the SMILES notation for bis((5-amino-5-carboxypentyl)azanium);bis(2-amino-5-(diaminomethylideneamino)pentanoic acid);2-amino-2-(hydroxymethyl)propane-1,3-diol;bis([4-[4-[[2-(3-ethoxycyclobutyl)-5-pyridin-2-yl-1H-pyrazol-2-ium-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl dihydrogen phosphate);bis([4-[4-[[1-(3-ethoxycyclobutyl)-3-pyridin-2-ylpyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl dihydrogen phosphate)?
The canonical SMILES for bis((5-amino-5-carboxypentyl)azanium);bis(2-amino-5-(diaminomethylideneamino)pentanoic acid);2-amino-2-(hydroxymethyl)propane-1,3-diol;bis([4-[4-[[2-(3-ethoxycyclobutyl)-5-pyridin-2-yl-1H-pyrazol-2-ium-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl dihydrogen phosphate);bis([4-[4-[[1-(3-ethoxycyclobutyl)-3-pyridin-2-ylpyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl dihydrogen phosphate) is CCOC1CC([n+]2cc(NC(=O)c3csc(-c4cnn(COP(=O)(O)O)c4)n3)c(-c3ccccn3)[nH]2)C1.CCOC1CC([n+]2cc(NC(=O)c3csc(-c4cnn(COP(=O)(O)O)c4)n3)c(-c3ccccn3)[nH]2)C1.CCOC1CC(n2cc(NC(=O)c3csc(-c4cnn(COP(=O)(O)O)c4)n3)c(-c3ccccn3)n2)C1.CCOC1CC(n2cc(NC(=O)c3csc(-c4cnn(COP(=O)(O)O)c4)n3)c(-c3ccccn3)n2)C1.NC(CCCC[NH3+])C(=O)O.NC(CCCC[NH3+])C(=O)O.NC(CO)(CO)CO.NC(N)=NCCCC(N)C(=O)O.NC(N)=NCCCC(N)C(=O)O.
What is the InChIKey of bis((5-amino-5-carboxypentyl)azanium);bis(2-amino-5-(diaminomethylideneamino)pentanoic acid);2-amino-2-(hydroxymethyl)propane-1,3-diol;bis([4-[4-[[2-(3-ethoxycyclobutyl)-5-pyridin-2-yl-1H-pyrazol-2-ium-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl dihydrogen phosphate);bis([4-[4-[[1-(3-ethoxycyclobutyl)-3-pyridin-2-ylpyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl dihydrogen phosphate)?
The InChIKey is UTAUCIUUHRVUQJ-UHFFFAOYSA-R. The full InChI is InChI=1S/4C22H24N7O6PS.2C6H14N4O2.2C6H14N2O2.C4H11NO3/c4*1-2-34-16-7-15(8-16)29-11-18(20(27-29)17-5-3-4-6-23-17)25-21(30)19-12-37-22(26-19)14-9-24-28(10-14)13-35-36(31,32)33;2*7-4(5(11)12)2-1-3-10-6(8)9;2*7-4-2-1-3-5(8)6(9)10;5-4(1-6,2-7)3-8/h2*3-6,9-12,15-16H,2,7-8,13H2,1H3,(H,25,30)(H2,31,32,33);2*3-6,9-12,15-16H,2,7-8,13H2,1H3,(H3,25,30,31,32,33);2*4H,1-3,7H2,(H,11,12)(H4,8,9,10);2*5H,1-4,7-8H2,(H,9,10);6-8H,1-3,5H2/p+4.
What are the key properties of bis((5-amino-5-carboxypentyl)azanium);bis(2-amino-5-(diaminomethylideneamino)pentanoic acid);2-amino-2-(hydroxymethyl)propane-1,3-diol;bis([4-[4-[[2-(3-ethoxycyclobutyl)-5-pyridin-2-yl-1H-pyrazol-2-ium-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl dihydrogen phosphate);bis([4-[4-[[1-(3-ethoxycyclobutyl)-3-pyridin-2-ylpyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl dihydrogen phosphate)?
bis((5-amino-5-carboxypentyl)azanium);bis(2-amino-5-(diaminomethylideneamino)pentanoic acid);2-amino-2-(hydroxymethyl)propane-1,3-diol;bis([4-[4-[[2-(3-ethoxycyclobutyl)-5-pyridin-2-yl-1H-pyrazol-2-ium-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl dihydrogen phosphate);bis([4-[4-[[1-(3-ethoxycyclobutyl)-3-pyridin-2-ylpyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl dihydrogen phosphate) has a molecular weight of 2948.03 g/mol, XLogP of 4.32, 63 rotatable bonds, 32 hydrogen bond donors, and 54 hydrogen bond acceptors.
Where does this data come from?
All data for bis((5-amino-5-carboxypentyl)azanium);bis(2-amino-5-(diaminomethylideneamino)pentanoic acid);2-amino-2-(hydroxymethyl)propane-1,3-diol;bis([4-[4-[[2-(3-ethoxycyclobutyl)-5-pyridin-2-yl-1H-pyrazol-2-ium-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl dihydrogen phosphate);bis([4-[4-[[1-(3-ethoxycyclobutyl)-3-pyridin-2-ylpyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl dihydrogen phosphate) is sourced from PubChem (CID 160685505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).