3-[(1R)-1-[[(2S)-3-[5-aminopentyl(hydroxy)phosphoryl]-2-hydroxypropyl]amino]ethyl]benzoic acid;(2,5-dioxopyrrolidin-1-yl) 3-(4-hydroxyphenyl)propanoate;3-[(1R)-1-[[(2S)-2-hydroxy-3-[hydroxy-[5-[3-(4-hydroxy-3-(125I)iodophenyl)propanoylamino]pentyl]phosphoryl]propyl]amino]ethyl](125I)benzoic acid;3-[(1R)-1-[[(2S)-2-hydroxy-3-[hydroxy-[5-[3-(4-hydroxyphenyl)propanoylamino]pentyl]phosphoryl]propyl]amino]ethyl]benzoic acid;methane;hydrochloride

C83H120ClIN7O24P3 — CID 159635988

IUPAC3-[(1R)-1-[[(2S)-3-[5-aminopentyl(hydroxy)phosphoryl]-2-hydroxypropyl]amino]ethyl]benzoic acid;(2,5-dioxopyrrolidin-1-yl) 3-(4-hydroxyphenyl)propanoate;3-[(1R)-1-[[(2S)-2-hydroxy-3-[hydroxy-[5-[3-(4-hydroxy-3-(125I)iodophenyl)propanoylamino]pentyl]phosphoryl]propyl]amino]ethyl](125I)benzoic acid;3-[(1R)-1-[[(2S)-2-hydroxy-3-[hydroxy-[5-[3-(4-hydroxyphenyl)propanoylamino]pentyl]phosphoryl]propyl]amino]ethyl]benzoic acid;methane;hydrochloride
SMILESC.C[C@@H](NC[C@H](O)CP(=O)(O)CCCCCN)c1cccc(C(=O)O)c1.C[C@@H](NC[C@H](O)CP(=O)(O)CCCCCNC(=O)CCc1ccc(O)c([125I])c1)c1cccc(C(=O)O)c1.C[C@@H](NC[C@H](O)CP(=O)(O)CCCCCNC(=O)CCc1ccc(O)cc1)c1cccc(C(=O)O)c1.Cl.O=C(CCc1ccc(O)cc1)ON1C(=O)CCC1=O
InChIInChI=1S/C26H36IN2O7P.C26H37N2O7P.C17H29N2O5P.C13H13NO5.CH4.ClH/c1-18(20-6-5-7-21(15-20)26(33)34)29-16-22(30)17-37(35,36)13-4-2-3-12-28-25(32)11-9-19-8-10-24(31)23(27)14-19;1-19(21-6-5-7-22(16-21)26(32)33)28-17-24(30)18-36(34,35)15-4-2-3-14-27-25(31)13-10-20-8-11-23(29)12-9-20;1-13(14-6-5-7-15(10-14)17(21)22)19-11-16(20)12-25(23,24)9-4-2-3-8-18;15-10-4-1-9(2-5-10)3-8-13(18)19-14-11(16)6-7-12(14)17;;/h5-8,10,14-15,18,22,29-31H,2-4,9,11-13,16-17H2,1H3,(H,28,32)(H,33,34)(H,35,36);5-9,11-12,16,19,24,28-30H,2-4,10,13-15,17-18H2,1H3,(H,27,31)(H,32,33)(H,34,35);5-7,10,13,16,19-20H,2-4,8-9,11-12,18H2,1H3,(H,21,22)(H,23,24);1-2,4-5,15H,3,6-8H2;1H4;1H/t18-,22+;19-,24+;13-,16+;;;/m111.../s1/i27-2;;;;;
InChIKeyXVYCQWJHJNUCDG-NGZQNRIASA-N
MW1853.18 g/mol
LogP10.97
Rot. Bonds48

About 3-[(1R)-1-[[(2S)-3-[5-aminopentyl(hydroxy)phosphoryl]-2-hydroxypropyl]amino]ethyl]benzoic acid;(2,5-dioxopyrrolidin-1-yl) 3-(4-hydroxyphenyl)propanoate;3-[(1R)-1-[[(2S)-2-hydroxy-3-[hydroxy-[5-[3-(4-hydroxy-3-(125I)iodophenyl)propanoylamino]pentyl]phosphoryl]propyl]amino]ethyl](125I)benzoic acid;3-[(1R)-1-[[(2S)-2-hydroxy-3-[hydroxy-[5-[3-(4-hydroxyphenyl)propanoylamino]pentyl]phosphoryl]propyl]amino]ethyl]benzoic acid;methane;hydrochloride

3-[(1R)-1-[[(2S)-3-[5-aminopentyl(hydroxy)phosphoryl]-2-hydroxypropyl]amino]ethyl]benzoic acid;(2,5-dioxopyrrolidin-1-yl) 3-(4-hydroxyphenyl)propanoate;3-[(1R)-1-[[(2S)-2-hydroxy-3-[hydroxy-[5-[3-(4-hydroxy-3-(125I)iodophenyl)propanoylamino]pentyl]phosphoryl]propyl]amino]ethyl](125I)benzoic acid;3-[(1R)-1-[[(2S)-2-hydroxy-3-[hydroxy-[5-[3-(4-hydroxyphenyl)propanoylamino]pentyl]phosphoryl]propyl]amino]ethyl]benzoic acid;methane;hydrochloride (PubChem CID 159635988) has the molecular formula C83H120ClIN7O24P3 and a molecular weight of 1853.18 g/mol. Its IUPAC name is 3-[(1R)-1-[[(2S)-3-[5-aminopentyl(hydroxy)phosphoryl]-2-hydroxypropyl]amino]ethyl]benzoic acid;(2,5-dioxopyrrolidin-1-yl) 3-(4-hydroxyphenyl)propanoate;3-[(1R)-1-[[(2S)-2-hydroxy-3-[hydroxy-[5-[3-(4-hydroxy-3-(125I)iodophenyl)propanoylamino]pentyl]phosphoryl]propyl]amino]ethyl](125I)benzoic acid;3-[(1R)-1-[[(2S)-2-hydroxy-3-[hydroxy-[5-[3-(4-hydroxyphenyl)propanoylamino]pentyl]phosphoryl]propyl]amino]ethyl]benzoic acid;methane;hydrochloride.

Molecular Properties

Compound Name3-[(1R)-1-[[(2S)-3-[5-aminopentyl(hydroxy)phosphoryl]-2-hydroxypropyl]amino]ethyl]benzoic acid;(2,5-dioxopyrrolidin-1-yl) 3-(4-hydroxyphenyl)propanoate;3-[(1R)-1-[[(2S)-2-hydroxy-3-[hydroxy-[5-[3-(4-hydroxy-3-(125I)iodophenyl)propanoylamino]pentyl]phosphoryl]propyl]amino]ethyl](125I)benzoic acid;3-[(1R)-1-[[(2S)-2-hydroxy-3-[hydroxy-[5-[3-(4-hydroxyphenyl)propanoylamino]pentyl]phosphoryl]propyl]amino]ethyl]benzoic acid;methane;hydrochloride
PubChem CID159635988
Molecular FormulaC83H120ClIN7O24P3
Molecular Weight1853.18 g/mol
Exact Mass1851.63
IUPAC Name3-[(1R)-1-[[(2S)-3-[5-aminopentyl(hydroxy)phosphoryl]-2-hydroxypropyl]amino]ethyl]benzoic acid;(2,5-dioxopyrrolidin-1-yl) 3-(4-hydroxyphenyl)propanoate;3-[(1R)-1-[[(2S)-2-hydroxy-3-[hydroxy-[5-[3-(4-hydroxy-3-(125I)iodophenyl)propanoylamino]pentyl]phosphoryl]propyl]amino]ethyl](125I)benzoic acid;3-[(1R)-1-[[(2S)-2-hydroxy-3-[hydroxy-[5-[3-(4-hydroxyphenyl)propanoylamino]pentyl]phosphoryl]propyl]amino]ethyl]benzoic acid;methane;hydrochloride
SMILESC.C[C@@H](NC[C@H](O)CP(=O)(O)CCCCCN)c1cccc(C(=O)O)c1.C[C@@H](NC[C@H](O)CP(=O)(O)CCCCCNC(=O)CCc1ccc(O)c([125I])c1)c1cccc(C(=O)O)c1.C[C@@H](NC[C@H](O)CP(=O)(O)CCCCCNC(=O)CCc1ccc(O)cc1)c1cccc(C(=O)O)c1.Cl.O=C(CCc1ccc(O)cc1)ON1C(=O)CCC1=O
InChIInChI=1S/C26H36IN2O7P.C26H37N2O7P.C17H29N2O5P.C13H13NO5.CH4.ClH/c1-18(20-6-5-7-21(15-20)26(33)34)29-16-22(30)17-37(35,36)13-4-2-3-12-28-25(32)11-9-19-8-10-24(31)23(27)14-19;1-19(21-6-5-7-22(16-21)26(32)33)28-17-24(30)18-36(34,35)15-4-2-3-14-27-25(31)13-10-20-8-11-23(29)12-9-20;1-13(14-6-5-7-15(10-14)17(21)22)19-11-16(20)12-25(23,24)9-4-2-3-8-18;15-10-4-1-9(2-5-10)3-8-13(18)19-14-11(16)6-7-12(14)17;;/h5-8,10,14-15,18,22,29-31H,2-4,9,11-13,16-17H2,1H3,(H,28,32)(H,33,34)(H,35,36);5-9,11-12,16,19,24,28-30H,2-4,10,13-15,17-18H2,1H3,(H,27,31)(H,32,33)(H,34,35);5-7,10,13,16,19-20H,2-4,8-9,11-12,18H2,1H3,(H,21,22)(H,23,24);1-2,4-5,15H,3,6-8H2;1H4;1H/t18-,22+;19-,24+;13-,16+;;;/m111.../s1/i27-2;;;;;
InChIKeyXVYCQWJHJNUCDG-NGZQNRIASA-N
XLogP10.97
TPSA529.17 Ų
H-Bond Donors18
H-Bond Acceptors22
Rotatable Bonds48
Heavy Atoms119
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001853.18
LogP ≤ 510.97
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze 3-[(1R)-1-[[(2S)-3-[5-aminopentyl(hydroxy)phosphoryl]-2-hydroxypropyl]amino]ethyl]benzoic acid;(2,5-dioxopyrrolidin-1-yl) 3-(4-hydroxyphenyl)propanoate;3-[(1R)-1-[[(2S)-2-hydroxy-3-[hydroxy-[5-[3-(4-hydroxy-3-(125I)iodophenyl)propanoylamino]pentyl]phosphoryl]propyl]amino]ethyl](125I)benzoic acid;3-[(1R)-1-[[(2S)-2-hydroxy-3-[hydroxy-[5-[3-(4-hydroxyphenyl)propanoylamino]pentyl]phosphoryl]propyl]amino]ethyl]benzoic acid;methane;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-[[(2S)-3-[5-aminopentyl(hydroxy)phosphoryl]-2-hydroxypropyl]amino]ethyl]benzoic acid;(2,5-dioxopyrrolidin-1-yl) 3-(4-hydroxyphenyl)propanoate;3-[(1R)-1-[[(2S)-2-hydroxy-3-[hydroxy-[5-[3-(4-hydroxy-3-(125I)iodophenyl)propanoylamino]pentyl]phosphoryl]propyl]amino]ethyl](125I)benzoic acid;3-[(1R)-1-[[(2S)-2-hydroxy-3-[hydroxy-[5-[3-(4-hydroxyphenyl)propanoylamino]pentyl]phosphoryl]propyl]amino]ethyl]benzoic acid;methane;hydrochloride?
The IUPAC name of 3-[(1R)-1-[[(2S)-3-[5-aminopentyl(hydroxy)phosphoryl]-2-hydroxypropyl]amino]ethyl]benzoic acid;(2,5-dioxopyrrolidin-1-yl) 3-(4-hydroxyphenyl)propanoate;3-[(1R)-1-[[(2S)-2-hydroxy-3-[hydroxy-[5-[3-(4-hydroxy-3-(125I)iodophenyl)propanoylamino]pentyl]phosphoryl]propyl]amino]ethyl](125I)benzoic acid;3-[(1R)-1-[[(2S)-2-hydroxy-3-[hydroxy-[5-[3-(4-hydroxyphenyl)propanoylamino]pentyl]phosphoryl]propyl]amino]ethyl]benzoic acid;methane;hydrochloride (CID 159635988) is 3-[(1R)-1-[[(2S)-3-[5-aminopentyl(hydroxy)phosphoryl]-2-hydroxypropyl]amino]ethyl]benzoic acid;(2,5-dioxopyrrolidin-1-yl) 3-(4-hydroxyphenyl)propanoate;3-[(1R)-1-[[(2S)-2-hydroxy-3-[hydroxy-[5-[3-(4-hydroxy-3-(125I)iodophenyl)propanoylamino]pentyl]phosphoryl]propyl]amino]ethyl](125I)benzoic acid;3-[(1R)-1-[[(2S)-2-hydroxy-3-[hydroxy-[5-[3-(4-hydroxyphenyl)propanoylamino]pentyl]phosphoryl]propyl]amino]ethyl]benzoic acid;methane;hydrochloride.
What is the SMILES notation for 3-[(1R)-1-[[(2S)-3-[5-aminopentyl(hydroxy)phosphoryl]-2-hydroxypropyl]amino]ethyl]benzoic acid;(2,5-dioxopyrrolidin-1-yl) 3-(4-hydroxyphenyl)propanoate;3-[(1R)-1-[[(2S)-2-hydroxy-3-[hydroxy-[5-[3-(4-hydroxy-3-(125I)iodophenyl)propanoylamino]pentyl]phosphoryl]propyl]amino]ethyl](125I)benzoic acid;3-[(1R)-1-[[(2S)-2-hydroxy-3-[hydroxy-[5-[3-(4-hydroxyphenyl)propanoylamino]pentyl]phosphoryl]propyl]amino]ethyl]benzoic acid;methane;hydrochloride?
The canonical SMILES for 3-[(1R)-1-[[(2S)-3-[5-aminopentyl(hydroxy)phosphoryl]-2-hydroxypropyl]amino]ethyl]benzoic acid;(2,5-dioxopyrrolidin-1-yl) 3-(4-hydroxyphenyl)propanoate;3-[(1R)-1-[[(2S)-2-hydroxy-3-[hydroxy-[5-[3-(4-hydroxy-3-(125I)iodophenyl)propanoylamino]pentyl]phosphoryl]propyl]amino]ethyl](125I)benzoic acid;3-[(1R)-1-[[(2S)-2-hydroxy-3-[hydroxy-[5-[3-(4-hydroxyphenyl)propanoylamino]pentyl]phosphoryl]propyl]amino]ethyl]benzoic acid;methane;hydrochloride is C.C[C@@H](NC[C@H](O)CP(=O)(O)CCCCCN)c1cccc(C(=O)O)c1.C[C@@H](NC[C@H](O)CP(=O)(O)CCCCCNC(=O)CCc1ccc(O)c([125I])c1)c1cccc(C(=O)O)c1.C[C@@H](NC[C@H](O)CP(=O)(O)CCCCCNC(=O)CCc1ccc(O)cc1)c1cccc(C(=O)O)c1.Cl.O=C(CCc1ccc(O)cc1)ON1C(=O)CCC1=O.
What is the InChIKey of 3-[(1R)-1-[[(2S)-3-[5-aminopentyl(hydroxy)phosphoryl]-2-hydroxypropyl]amino]ethyl]benzoic acid;(2,5-dioxopyrrolidin-1-yl) 3-(4-hydroxyphenyl)propanoate;3-[(1R)-1-[[(2S)-2-hydroxy-3-[hydroxy-[5-[3-(4-hydroxy-3-(125I)iodophenyl)propanoylamino]pentyl]phosphoryl]propyl]amino]ethyl](125I)benzoic acid;3-[(1R)-1-[[(2S)-2-hydroxy-3-[hydroxy-[5-[3-(4-hydroxyphenyl)propanoylamino]pentyl]phosphoryl]propyl]amino]ethyl]benzoic acid;methane;hydrochloride?
The InChIKey is XVYCQWJHJNUCDG-NGZQNRIASA-N. The full InChI is InChI=1S/C26H36IN2O7P.C26H37N2O7P.C17H29N2O5P.C13H13NO5.CH4.ClH/c1-18(20-6-5-7-21(15-20)26(33)34)29-16-22(30)17-37(35,36)13-4-2-3-12-28-25(32)11-9-19-8-10-24(31)23(27)14-19;1-19(21-6-5-7-22(16-21)26(32)33)28-17-24(30)18-36(34,35)15-4-2-3-14-27-25(31)13-10-20-8-11-23(29)12-9-20;1-13(14-6-5-7-15(10-14)17(21)22)19-11-16(20)12-25(23,24)9-4-2-3-8-18;15-10-4-1-9(2-5-10)3-8-13(18)19-14-11(16)6-7-12(14)17;;/h5-8,10,14-15,18,22,29-31H,2-4,9,11-13,16-17H2,1H3,(H,28,32)(H,33,34)(H,35,36);5-9,11-12,16,19,24,28-30H,2-4,10,13-15,17-18H2,1H3,(H,27,31)(H,32,33)(H,34,35);5-7,10,13,16,19-20H,2-4,8-9,11-12,18H2,1H3,(H,21,22)(H,23,24);1-2,4-5,15H,3,6-8H2;1H4;1H/t18-,22+;19-,24+;13-,16+;;;/m111.../s1/i27-2;;;;;.
What are the key properties of 3-[(1R)-1-[[(2S)-3-[5-aminopentyl(hydroxy)phosphoryl]-2-hydroxypropyl]amino]ethyl]benzoic acid;(2,5-dioxopyrrolidin-1-yl) 3-(4-hydroxyphenyl)propanoate;3-[(1R)-1-[[(2S)-2-hydroxy-3-[hydroxy-[5-[3-(4-hydroxy-3-(125I)iodophenyl)propanoylamino]pentyl]phosphoryl]propyl]amino]ethyl](125I)benzoic acid;3-[(1R)-1-[[(2S)-2-hydroxy-3-[hydroxy-[5-[3-(4-hydroxyphenyl)propanoylamino]pentyl]phosphoryl]propyl]amino]ethyl]benzoic acid;methane;hydrochloride?
3-[(1R)-1-[[(2S)-3-[5-aminopentyl(hydroxy)phosphoryl]-2-hydroxypropyl]amino]ethyl]benzoic acid;(2,5-dioxopyrrolidin-1-yl) 3-(4-hydroxyphenyl)propanoate;3-[(1R)-1-[[(2S)-2-hydroxy-3-[hydroxy-[5-[3-(4-hydroxy-3-(125I)iodophenyl)propanoylamino]pentyl]phosphoryl]propyl]amino]ethyl](125I)benzoic acid;3-[(1R)-1-[[(2S)-2-hydroxy-3-[hydroxy-[5-[3-(4-hydroxyphenyl)propanoylamino]pentyl]phosphoryl]propyl]amino]ethyl]benzoic acid;methane;hydrochloride has a molecular weight of 1853.18 g/mol, XLogP of 10.97, 48 rotatable bonds, 18 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-[[(2S)-3-[5-aminopentyl(hydroxy)phosphoryl]-2-hydroxypropyl]amino]ethyl]benzoic acid;(2,5-dioxopyrrolidin-1-yl) 3-(4-hydroxyphenyl)propanoate;3-[(1R)-1-[[(2S)-2-hydroxy-3-[hydroxy-[5-[3-(4-hydroxy-3-(125I)iodophenyl)propanoylamino]pentyl]phosphoryl]propyl]amino]ethyl](125I)benzoic acid;3-[(1R)-1-[[(2S)-2-hydroxy-3-[hydroxy-[5-[3-(4-hydroxyphenyl)propanoylamino]pentyl]phosphoryl]propyl]amino]ethyl]benzoic acid;methane;hydrochloride is sourced from PubChem (CID 159635988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).