8-[2-amino-3-(4-hydroxyphenyl)propanoyl]oxyoctyl 3-(4-hydroxyphenyl)-2-methylpropanoate;2-(2-amino-4-methylpentanoyl)oxyethyl 2-amino-4-methylpentanoate;8-(2-amino-4-methylpentanoyl)oxyoctyl 2-amino-4-methylpentanoate;8-(2-amino-3-phenylpropanoyl)oxyoctyl 2-amino-3-phenylpropanoate;methane;tris(4-methylbenzenesulfonic acid);dihydrochloride

C111H179Cl2N7O27S3 — CID 158611117

IUPAC8-[2-amino-3-(4-hydroxyphenyl)propanoyl]oxyoctyl 3-(4-hydroxyphenyl)-2-methylpropanoate;2-(2-amino-4-methylpentanoyl)oxyethyl 2-amino-4-methylpentanoate;8-(2-amino-4-methylpentanoyl)oxyoctyl 2-amino-4-methylpentanoate;8-(2-amino-3-phenylpropanoyl)oxyoctyl 2-amino-3-phenylpropanoate;methane;tris(4-methylbenzenesulfonic acid);dihydrochloride
SMILESC.C.C.CC(C)CC(N)C(=O)OCCCCCCCCOC(=O)C(N)CC(C)C.CC(C)CC(N)C(=O)OCCOC(=O)C(N)CC(C)C.CC(Cc1ccc(O)cc1)C(=O)OCCCCCCCCOC(=O)C(N)Cc1ccc(O)cc1.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1.Cl.Cl.NC(Cc1ccccc1)C(=O)OCCCCCCCCOC(=O)C(N)Cc1ccccc1
InChIInChI=1S/C27H37NO6.C26H36N2O4.C20H40N2O4.C14H28N2O4.3C7H8O3S.3CH4.2ClH/c1-20(18-21-8-12-23(29)13-9-21)26(31)33-16-6-4-2-3-5-7-17-34-27(32)25(28)19-22-10-14-24(30)15-11-22;27-23(19-21-13-7-5-8-14-21)25(29)31-17-11-3-1-2-4-12-18-32-26(30)24(28)20-22-15-9-6-10-16-22;1-15(2)13-17(21)19(23)25-11-9-7-5-6-8-10-12-26-20(24)18(22)14-16(3)4;1-9(2)7-11(15)13(17)19-5-6-20-14(18)12(16)8-10(3)4;3*1-6-2-4-7(5-3-6)11(8,9)10;;;;;/h8-15,20,25,29-30H,2-7,16-19,28H2,1H3;5-10,13-16,23-24H,1-4,11-12,17-20,27-28H2;15-18H,5-14,21-22H2,1-4H3;9-12H,5-8,15-16H2,1-4H3;3*2-5H,1H3,(H,8,9,10);3*1H4;2*1H
InChIKeyBISXPOVKAMQIEV-UHFFFAOYSA-N
MW2210.78 g/mol
LogP18.28
Rot. Bonds57

About 8-[2-amino-3-(4-hydroxyphenyl)propanoyl]oxyoctyl 3-(4-hydroxyphenyl)-2-methylpropanoate;2-(2-amino-4-methylpentanoyl)oxyethyl 2-amino-4-methylpentanoate;8-(2-amino-4-methylpentanoyl)oxyoctyl 2-amino-4-methylpentanoate;8-(2-amino-3-phenylpropanoyl)oxyoctyl 2-amino-3-phenylpropanoate;methane;tris(4-methylbenzenesulfonic acid);dihydrochloride

8-[2-amino-3-(4-hydroxyphenyl)propanoyl]oxyoctyl 3-(4-hydroxyphenyl)-2-methylpropanoate;2-(2-amino-4-methylpentanoyl)oxyethyl 2-amino-4-methylpentanoate;8-(2-amino-4-methylpentanoyl)oxyoctyl 2-amino-4-methylpentanoate;8-(2-amino-3-phenylpropanoyl)oxyoctyl 2-amino-3-phenylpropanoate;methane;tris(4-methylbenzenesulfonic acid);dihydrochloride (PubChem CID 158611117) has the molecular formula C111H179Cl2N7O27S3 and a molecular weight of 2210.78 g/mol. Its IUPAC name is 8-[2-amino-3-(4-hydroxyphenyl)propanoyl]oxyoctyl 3-(4-hydroxyphenyl)-2-methylpropanoate;2-(2-amino-4-methylpentanoyl)oxyethyl 2-amino-4-methylpentanoate;8-(2-amino-4-methylpentanoyl)oxyoctyl 2-amino-4-methylpentanoate;8-(2-amino-3-phenylpropanoyl)oxyoctyl 2-amino-3-phenylpropanoate;methane;tris(4-methylbenzenesulfonic acid);dihydrochloride.

Molecular Properties

Compound Name8-[2-amino-3-(4-hydroxyphenyl)propanoyl]oxyoctyl 3-(4-hydroxyphenyl)-2-methylpropanoate;2-(2-amino-4-methylpentanoyl)oxyethyl 2-amino-4-methylpentanoate;8-(2-amino-4-methylpentanoyl)oxyoctyl 2-amino-4-methylpentanoate;8-(2-amino-3-phenylpropanoyl)oxyoctyl 2-amino-3-phenylpropanoate;methane;tris(4-methylbenzenesulfonic acid);dihydrochloride
PubChem CID158611117
Molecular FormulaC111H179Cl2N7O27S3
Molecular Weight2210.78 g/mol
Exact Mass2208.14
IUPAC Name8-[2-amino-3-(4-hydroxyphenyl)propanoyl]oxyoctyl 3-(4-hydroxyphenyl)-2-methylpropanoate;2-(2-amino-4-methylpentanoyl)oxyethyl 2-amino-4-methylpentanoate;8-(2-amino-4-methylpentanoyl)oxyoctyl 2-amino-4-methylpentanoate;8-(2-amino-3-phenylpropanoyl)oxyoctyl 2-amino-3-phenylpropanoate;methane;tris(4-methylbenzenesulfonic acid);dihydrochloride
SMILESC.C.C.CC(C)CC(N)C(=O)OCCCCCCCCOC(=O)C(N)CC(C)C.CC(C)CC(N)C(=O)OCCOC(=O)C(N)CC(C)C.CC(Cc1ccc(O)cc1)C(=O)OCCCCCCCCOC(=O)C(N)Cc1ccc(O)cc1.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1.Cl.Cl.NC(Cc1ccccc1)C(=O)OCCCCCCCCOC(=O)C(N)Cc1ccccc1
InChIInChI=1S/C27H37NO6.C26H36N2O4.C20H40N2O4.C14H28N2O4.3C7H8O3S.3CH4.2ClH/c1-20(18-21-8-12-23(29)13-9-21)26(31)33-16-6-4-2-3-5-7-17-34-27(32)25(28)19-22-10-14-24(30)15-11-22;27-23(19-21-13-7-5-8-14-21)25(29)31-17-11-3-1-2-4-12-18-32-26(30)24(28)20-22-15-9-6-10-16-22;1-15(2)13-17(21)19(23)25-11-9-7-5-6-8-10-12-26-20(24)18(22)14-16(3)4;1-9(2)7-11(15)13(17)19-5-6-20-14(18)12(16)8-10(3)4;3*1-6-2-4-7(5-3-6)11(8,9)10;;;;;/h8-15,20,25,29-30H,2-7,16-19,28H2,1H3;5-10,13-16,23-24H,1-4,11-12,17-20,27-28H2;15-18H,5-14,21-22H2,1-4H3;9-12H,5-8,15-16H2,1-4H3;3*2-5H,1H3,(H,8,9,10);3*1H4;2*1H
InChIKeyBISXPOVKAMQIEV-UHFFFAOYSA-N
XLogP18.28
TPSA596.11 Ų
H-Bond Donors12
H-Bond Acceptors31
Rotatable Bonds57
Heavy Atoms150
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002210.78
LogP ≤ 518.28
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 8-[2-amino-3-(4-hydroxyphenyl)propanoyl]oxyoctyl 3-(4-hydroxyphenyl)-2-methylpropanoate;2-(2-amino-4-methylpentanoyl)oxyethyl 2-amino-4-methylpentanoate;8-(2-amino-4-methylpentanoyl)oxyoctyl 2-amino-4-methylpentanoate;8-(2-amino-3-phenylpropanoyl)oxyoctyl 2-amino-3-phenylpropanoate;methane;tris(4-methylbenzenesulfonic acid);dihydrochloride with MolForge

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Related Compounds

2-[2-(2-amino-3-phenylpropanoyl)oxyethoxy]ethyl 2-amino-3-phenylpropanoate;bis(4-methylbenzenesulfonic acid)
CID 123551906
4-methylbenzenesulfonic acid;tetradecyl (2S)-2-amino-4-methylpentanoate
CID 86742967
4-[(2S)-2-amino-3-[6-[(2S)-2-amino-3-(4-sulfophenyl)propanoyl]oxyhexoxy]-3-oxopropyl]benzenesulfonic acid
CID 102204347
(2S)-2-amino-3-phenylpropanoic acid;4-methylbenzenesulfonic acid
CID 13000996
(2S)-2-acetamido-4-methylpentanoic acid;acetic acid;benzyl (2S)-2-acetamido-4-methylpentanoate;benzyl (2S)-2-amino-4-methylpentanoate;4-methylbenzenesulfonic acid
CID 160737709
4-methylbenzenesulfonic acid;2,2,2-trichloroethyl (2S)-2-amino-3-phenylpropanoate
CID 71750214
benzyl (2S)-2-amino-3-(4-methylphenyl)propanoate;hydrochloride
CID 139716246
(2S)-2-amino-4-methylpentanoic acid;bis(4-methylbenzenesulfonic acid)
CID 175907488
8-(4-phenylmethoxyphenoxy)octyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate
CID 16720426
2-(2-methylpropoxy)ethyl (2R)-2-amino-3-(4-hydroxyphenyl)propanoate
CID 106448218
docosyl (2S)-2-amino-3-phenylpropanoate
CID 139923900
3-[(2S)-2-amino-3-phenylpropanoyl]oxypropyl (2S)-2-amino-3-phenylpropanoate
CID 100951987

Frequently Asked Questions

What is the IUPAC name of 8-[2-amino-3-(4-hydroxyphenyl)propanoyl]oxyoctyl 3-(4-hydroxyphenyl)-2-methylpropanoate;2-(2-amino-4-methylpentanoyl)oxyethyl 2-amino-4-methylpentanoate;8-(2-amino-4-methylpentanoyl)oxyoctyl 2-amino-4-methylpentanoate;8-(2-amino-3-phenylpropanoyl)oxyoctyl 2-amino-3-phenylpropanoate;methane;tris(4-methylbenzenesulfonic acid);dihydrochloride?
The IUPAC name of 8-[2-amino-3-(4-hydroxyphenyl)propanoyl]oxyoctyl 3-(4-hydroxyphenyl)-2-methylpropanoate;2-(2-amino-4-methylpentanoyl)oxyethyl 2-amino-4-methylpentanoate;8-(2-amino-4-methylpentanoyl)oxyoctyl 2-amino-4-methylpentanoate;8-(2-amino-3-phenylpropanoyl)oxyoctyl 2-amino-3-phenylpropanoate;methane;tris(4-methylbenzenesulfonic acid);dihydrochloride (CID 158611117) is 8-[2-amino-3-(4-hydroxyphenyl)propanoyl]oxyoctyl 3-(4-hydroxyphenyl)-2-methylpropanoate;2-(2-amino-4-methylpentanoyl)oxyethyl 2-amino-4-methylpentanoate;8-(2-amino-4-methylpentanoyl)oxyoctyl 2-amino-4-methylpentanoate;8-(2-amino-3-phenylpropanoyl)oxyoctyl 2-amino-3-phenylpropanoate;methane;tris(4-methylbenzenesulfonic acid);dihydrochloride.
What is the SMILES notation for 8-[2-amino-3-(4-hydroxyphenyl)propanoyl]oxyoctyl 3-(4-hydroxyphenyl)-2-methylpropanoate;2-(2-amino-4-methylpentanoyl)oxyethyl 2-amino-4-methylpentanoate;8-(2-amino-4-methylpentanoyl)oxyoctyl 2-amino-4-methylpentanoate;8-(2-amino-3-phenylpropanoyl)oxyoctyl 2-amino-3-phenylpropanoate;methane;tris(4-methylbenzenesulfonic acid);dihydrochloride?
The canonical SMILES for 8-[2-amino-3-(4-hydroxyphenyl)propanoyl]oxyoctyl 3-(4-hydroxyphenyl)-2-methylpropanoate;2-(2-amino-4-methylpentanoyl)oxyethyl 2-amino-4-methylpentanoate;8-(2-amino-4-methylpentanoyl)oxyoctyl 2-amino-4-methylpentanoate;8-(2-amino-3-phenylpropanoyl)oxyoctyl 2-amino-3-phenylpropanoate;methane;tris(4-methylbenzenesulfonic acid);dihydrochloride is C.C.C.CC(C)CC(N)C(=O)OCCCCCCCCOC(=O)C(N)CC(C)C.CC(C)CC(N)C(=O)OCCOC(=O)C(N)CC(C)C.CC(Cc1ccc(O)cc1)C(=O)OCCCCCCCCOC(=O)C(N)Cc1ccc(O)cc1.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1.Cl.Cl.NC(Cc1ccccc1)C(=O)OCCCCCCCCOC(=O)C(N)Cc1ccccc1.
What is the InChIKey of 8-[2-amino-3-(4-hydroxyphenyl)propanoyl]oxyoctyl 3-(4-hydroxyphenyl)-2-methylpropanoate;2-(2-amino-4-methylpentanoyl)oxyethyl 2-amino-4-methylpentanoate;8-(2-amino-4-methylpentanoyl)oxyoctyl 2-amino-4-methylpentanoate;8-(2-amino-3-phenylpropanoyl)oxyoctyl 2-amino-3-phenylpropanoate;methane;tris(4-methylbenzenesulfonic acid);dihydrochloride?
The InChIKey is BISXPOVKAMQIEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37NO6.C26H36N2O4.C20H40N2O4.C14H28N2O4.3C7H8O3S.3CH4.2ClH/c1-20(18-21-8-12-23(29)13-9-21)26(31)33-16-6-4-2-3-5-7-17-34-27(32)25(28)19-22-10-14-24(30)15-11-22;27-23(19-21-13-7-5-8-14-21)25(29)31-17-11-3-1-2-4-12-18-32-26(30)24(28)20-22-15-9-6-10-16-22;1-15(2)13-17(21)19(23)25-11-9-7-5-6-8-10-12-26-20(24)18(22)14-16(3)4;1-9(2)7-11(15)13(17)19-5-6-20-14(18)12(16)8-10(3)4;3*1-6-2-4-7(5-3-6)11(8,9)10;;;;;/h8-15,20,25,29-30H,2-7,16-19,28H2,1H3;5-10,13-16,23-24H,1-4,11-12,17-20,27-28H2;15-18H,5-14,21-22H2,1-4H3;9-12H,5-8,15-16H2,1-4H3;3*2-5H,1H3,(H,8,9,10);3*1H4;2*1H.
What are the key properties of 8-[2-amino-3-(4-hydroxyphenyl)propanoyl]oxyoctyl 3-(4-hydroxyphenyl)-2-methylpropanoate;2-(2-amino-4-methylpentanoyl)oxyethyl 2-amino-4-methylpentanoate;8-(2-amino-4-methylpentanoyl)oxyoctyl 2-amino-4-methylpentanoate;8-(2-amino-3-phenylpropanoyl)oxyoctyl 2-amino-3-phenylpropanoate;methane;tris(4-methylbenzenesulfonic acid);dihydrochloride?
8-[2-amino-3-(4-hydroxyphenyl)propanoyl]oxyoctyl 3-(4-hydroxyphenyl)-2-methylpropanoate;2-(2-amino-4-methylpentanoyl)oxyethyl 2-amino-4-methylpentanoate;8-(2-amino-4-methylpentanoyl)oxyoctyl 2-amino-4-methylpentanoate;8-(2-amino-3-phenylpropanoyl)oxyoctyl 2-amino-3-phenylpropanoate;methane;tris(4-methylbenzenesulfonic acid);dihydrochloride has a molecular weight of 2210.78 g/mol, XLogP of 18.28, 57 rotatable bonds, 12 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-amino-3-(4-hydroxyphenyl)propanoyl]oxyoctyl 3-(4-hydroxyphenyl)-2-methylpropanoate;2-(2-amino-4-methylpentanoyl)oxyethyl 2-amino-4-methylpentanoate;8-(2-amino-4-methylpentanoyl)oxyoctyl 2-amino-4-methylpentanoate;8-(2-amino-3-phenylpropanoyl)oxyoctyl 2-amino-3-phenylpropanoate;methane;tris(4-methylbenzenesulfonic acid);dihydrochloride is sourced from PubChem (CID 158611117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).