2-aminoethanol;3-amino-4-(2-hydroxyethylamino)benzoic acid;2-[5-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]-2-methylbenzimidazol-1-yl]ethyl (2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;ethyl acetate;4-fluoro-3-nitrobenzoic acid;4-(2-hydroxyethylamino)-3-nitrobenzoic acid;1-(2-hydroxyethyl)-2-methylbenzimidazole-5-carboxylic acid;(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;2-[2-methyl-5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]carbamoyl]benzimidazol-1-yl]ethyl (2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;propan-2-ol

C137H180FN21O37S3 — CID 157294399

About 2-aminoethanol;3-amino-4-(2-hydroxyethylamino)benzoic acid;2-[5-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]-2-methylbenzimidazol-1-yl]ethyl (2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;ethyl acetate;4-fluoro-3-nitrobenzoic acid;4-(2-hydroxyethylamino)-3-nitrobenzoic acid;1-(2-hydroxyethyl)-2-methylbenzimidazole-5-carboxylic acid;(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;2-[2-methyl-5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]carbamoyl]benzimidazol-1-yl]ethyl (2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;propan-2-ol

2-aminoethanol;3-amino-4-(2-hydroxyethylamino)benzoic acid;2-[5-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]-2-methylbenzimidazol-1-yl]ethyl (2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;ethyl acetate;4-fluoro-3-nitrobenzoic acid;4-(2-hydroxyethylamino)-3-nitrobenzoic acid;1-(2-hydroxyethyl)-2-methylbenzimidazole-5-carboxylic acid;(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;2-[2-methyl-5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]carbamoyl]benzimidazol-1-yl]ethyl (2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;propan-2-ol (PubChem CID 157294399) has the molecular formula C137H180FN21O37S3 and a molecular weight of 2828.26 g/mol. Its IUPAC name is 2-aminoethanol;3-amino-4-(2-hydroxyethylamino)benzoic acid;2-[5-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]-2-methylbenzimidazol-1-yl]ethyl (2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;ethyl acetate;4-fluoro-3-nitrobenzoic acid;4-(2-hydroxyethylamino)-3-nitrobenzoic acid;1-(2-hydroxyethyl)-2-methylbenzimidazole-5-carboxylic acid;(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;2-[2-methyl-5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]carbamoyl]benzimidazol-1-yl]ethyl (2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;propan-2-ol.

Molecular Properties

• Compound Name: 2-aminoethanol;3-amino-4-(2-hydroxyethylamino)benzoic acid;2-[5-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]-2-methylbenzimidazol-1-yl]ethyl (2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;ethyl acetate;4-fluoro-3-nitrobenzoic acid;4-(2-hydroxyethylamino)-3-nitrobenzoic acid;1-(2-hydroxyethyl)-2-methylbenzimidazole-5-carboxylic acid;(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;2-[2-methyl-5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]carbamoyl]benzimidazol-1-yl]ethyl (2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;propan-2-ol
• PubChem CID: 157294399
• Molecular Formula: C137H180FN21O37S3
• Molecular Weight: 2828.26 g/mol
• Exact Mass: 2826.20
• IUPAC Name: 2-aminoethanol;3-amino-4-(2-hydroxyethylamino)benzoic acid;2-[5-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]-2-methylbenzimidazol-1-yl]ethyl (2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;ethyl acetate;4-fluoro-3-nitrobenzoic acid;4-(2-hydroxyethylamino)-3-nitrobenzoic acid;1-(2-hydroxyethyl)-2-methylbenzimidazole-5-carboxylic acid;(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;2-[2-methyl-5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]carbamoyl]benzimidazol-1-yl]ethyl (2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;propan-2-ol
• SMILES: CC(C)(C)OC(=O)Nc1ccc(-c2cccs2)cc1N.CC(C)O.CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)O.CCOC(C)=O.Cc1nc2cc(C(=O)Nc3cc(-c4cccs4)ccc3N)ccc2n1CCOC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C.Cc1nc2cc(C(=O)Nc3cc(-c4cccs4)ccc3NC(=O)OC(C)(C)C)ccc2n1CCOC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C.Cc1nc2cc(C(=O)O)ccc2n1CCO.NCCO.Nc1cc(C(=O)O)ccc1NCCO.O=C(O)c1ccc(F)c([N+](=O)[O-])c1.O=C(O)c1ccc(NCCO)c([N+](=O)[O-])c1
• InChI: InChI=1S/C36H45N5O7S.C31H37N5O5S.C15H18N2O2S.C11H12N2O3.C10H19NO4.C9H10N2O5.C9H12N2O3.C7H4FNO4.C4H8O2.C3H8O.C2H7NO/c1-21(2)30(40-34(45)48-36(7,8)9)32(43)46-17-16-41-22(3)37-27-20-24(13-15-28(27)41)31(42)38-26-19-23(29-11-10-18-49-29)12-14-25(26)39-33(44)47-35(4,5)6;1-18(2)27(35-30(39)41-31(4,5)6)29(38)40-14-13-36-19(3)33-24-17-21(10-12-25(24)36)28(37)34-23-16-20(9-11-22(23)32)26-8-7-15-42-26;1-15(2,3)19-14(18)17-12-7-6-10(9-11(12)16)13-5-4-8-20-13;1-7-12-9-6-8(11(15)16)2-3-10(9)13(7)4-5-14;1-6(2)7(8(12)13)11-9(14)15-10(3,4)5;12-4-3-10-7-2-1-6(9(13)14)5-8(7)11(15)16;10-7-5-6(9(13)14)1-2-8(7)11-3-4-12;8-5-2-1-4(7(10)11)3-6(5)9(12)13;1-3-6-4(2)5;1-3(2)4;3-1-2-4/h10-15,18-21,30H,16-17H2,1-9H3,(H,38,42)(H,39,44)(H,40,45);7-12,15-18,27H,13-14,32H2,1-6H3,(H,34,37)(H,35,39);4-9H,16H2,1-3H3,(H,17,18);2-3,6,14H,4-5H2,1H3,(H,15,16);6-7H,1-5H3,(H,11,14)(H,12,13);1-2,5,10,12H,3-4H2,(H,13,14);1-2,5,11-12H,3-4,10H2,(H,13,14);1-3H,(H,10,11);3H2,1-2H3;3-4H,1-2H3;4H,1-3H2/t30-;27-;;;7-;;;;;;/m11..1....../s1
• InChIKey: BBEFDRHMPFQDGQ-ZPZDNMQTSA-N
• XLogP: 23.16
• TPSA: 884.28 Ų
• H-Bond Donors: 23
• H-Bond Acceptors: 47
• Rotatable Bonds: 40
• Heavy Atoms: 199
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2828.26
LogP ≤ 5	23.16
H-Bond Donors ≤ 5	23
H-Bond Acceptors ≤ 10	47

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-aminoethanol;3-amino-4-(2-hydroxyethylamino)benzoic acid;2-[5-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]-2-methylbenzimidazol-1-yl]ethyl (2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;ethyl acetate;4-fluoro-3-nitrobenzoic acid;4-(2-hydroxyethylamino)-3-nitrobenzoic acid;1-(2-hydroxyethyl)-2-methylbenzimidazole-5-carboxylic acid;(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;2-[2-methyl-5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]carbamoyl]benzimidazol-1-yl]ethyl (2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;propan-2-ol?

The IUPAC name of 2-aminoethanol;3-amino-4-(2-hydroxyethylamino)benzoic acid;2-[5-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]-2-methylbenzimidazol-1-yl]ethyl (2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;ethyl acetate;4-fluoro-3-nitrobenzoic acid;4-(2-hydroxyethylamino)-3-nitrobenzoic acid;1-(2-hydroxyethyl)-2-methylbenzimidazole-5-carboxylic acid;(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;2-[2-methyl-5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]carbamoyl]benzimidazol-1-yl]ethyl (2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;propan-2-ol (CID 157294399) is 2-aminoethanol;3-amino-4-(2-hydroxyethylamino)benzoic acid;2-[5-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]-2-methylbenzimidazol-1-yl]ethyl (2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;ethyl acetate;4-fluoro-3-nitrobenzoic acid;4-(2-hydroxyethylamino)-3-nitrobenzoic acid;1-(2-hydroxyethyl)-2-methylbenzimidazole-5-carboxylic acid;(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;2-[2-methyl-5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]carbamoyl]benzimidazol-1-yl]ethyl (2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;propan-2-ol.

What is the SMILES notation for 2-aminoethanol;3-amino-4-(2-hydroxyethylamino)benzoic acid;2-[5-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]-2-methylbenzimidazol-1-yl]ethyl (2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;ethyl acetate;4-fluoro-3-nitrobenzoic acid;4-(2-hydroxyethylamino)-3-nitrobenzoic acid;1-(2-hydroxyethyl)-2-methylbenzimidazole-5-carboxylic acid;(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;2-[2-methyl-5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]carbamoyl]benzimidazol-1-yl]ethyl (2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;propan-2-ol?

The canonical SMILES for 2-aminoethanol;3-amino-4-(2-hydroxyethylamino)benzoic acid;2-[5-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]-2-methylbenzimidazol-1-yl]ethyl (2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;ethyl acetate;4-fluoro-3-nitrobenzoic acid;4-(2-hydroxyethylamino)-3-nitrobenzoic acid;1-(2-hydroxyethyl)-2-methylbenzimidazole-5-carboxylic acid;(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;2-[2-methyl-5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]carbamoyl]benzimidazol-1-yl]ethyl (2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;propan-2-ol is CC(C)(C)OC(=O)Nc1ccc(-c2cccs2)cc1N.CC(C)O.CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)O.CCOC(C)=O.Cc1nc2cc(C(=O)Nc3cc(-c4cccs4)ccc3N)ccc2n1CCOC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C.Cc1nc2cc(C(=O)Nc3cc(-c4cccs4)ccc3NC(=O)OC(C)(C)C)ccc2n1CCOC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C.Cc1nc2cc(C(=O)O)ccc2n1CCO.NCCO.Nc1cc(C(=O)O)ccc1NCCO.O=C(O)c1ccc(F)c([N+](=O)[O-])c1.O=C(O)c1ccc(NCCO)c([N+](=O)[O-])c1.

What is the InChIKey of 2-aminoethanol;3-amino-4-(2-hydroxyethylamino)benzoic acid;2-[5-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]-2-methylbenzimidazol-1-yl]ethyl (2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;ethyl acetate;4-fluoro-3-nitrobenzoic acid;4-(2-hydroxyethylamino)-3-nitrobenzoic acid;1-(2-hydroxyethyl)-2-methylbenzimidazole-5-carboxylic acid;(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;2-[2-methyl-5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]carbamoyl]benzimidazol-1-yl]ethyl (2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;propan-2-ol?

The InChIKey is BBEFDRHMPFQDGQ-ZPZDNMQTSA-N. The full InChI is InChI=1S/C36H45N5O7S.C31H37N5O5S.C15H18N2O2S.C11H12N2O3.C10H19NO4.C9H10N2O5.C9H12N2O3.C7H4FNO4.C4H8O2.C3H8O.C2H7NO/c1-21(2)30(40-34(45)48-36(7,8)9)32(43)46-17-16-41-22(3)37-27-20-24(13-15-28(27)41)31(42)38-26-19-23(29-11-10-18-49-29)12-14-25(26)39-33(44)47-35(4,5)6;1-18(2)27(35-30(39)41-31(4,5)6)29(38)40-14-13-36-19(3)33-24-17-21(10-12-25(24)36)28(37)34-23-16-20(9-11-22(23)32)26-8-7-15-42-26;1-15(2,3)19-14(18)17-12-7-6-10(9-11(12)16)13-5-4-8-20-13;1-7-12-9-6-8(11(15)16)2-3-10(9)13(7)4-5-14;1-6(2)7(8(12)13)11-9(14)15-10(3,4)5;12-4-3-10-7-2-1-6(9(13)14)5-8(7)11(15)16;10-7-5-6(9(13)14)1-2-8(7)11-3-4-12;8-5-2-1-4(7(10)11)3-6(5)9(12)13;1-3-6-4(2)5;1-3(2)4;3-1-2-4/h10-15,18-21,30H,16-17H2,1-9H3,(H,38,42)(H,39,44)(H,40,45);7-12,15-18,27H,13-14,32H2,1-6H3,(H,34,37)(H,35,39);4-9H,16H2,1-3H3,(H,17,18);2-3,6,14H,4-5H2,1H3,(H,15,16);6-7H,1-5H3,(H,11,14)(H,12,13);1-2,5,10,12H,3-4H2,(H,13,14);1-2,5,11-12H,3-4,10H2,(H,13,14);1-3H,(H,10,11);3H2,1-2H3;3-4H,1-2H3;4H,1-3H2/t30-;27-;;;7-;;;;;;/m11..1....../s1.

What are the key properties of 2-aminoethanol;3-amino-4-(2-hydroxyethylamino)benzoic acid;2-[5-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]-2-methylbenzimidazol-1-yl]ethyl (2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;ethyl acetate;4-fluoro-3-nitrobenzoic acid;4-(2-hydroxyethylamino)-3-nitrobenzoic acid;1-(2-hydroxyethyl)-2-methylbenzimidazole-5-carboxylic acid;(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;2-[2-methyl-5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]carbamoyl]benzimidazol-1-yl]ethyl (2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;propan-2-ol?

2-aminoethanol;3-amino-4-(2-hydroxyethylamino)benzoic acid;2-[5-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]-2-methylbenzimidazol-1-yl]ethyl (2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;ethyl acetate;4-fluoro-3-nitrobenzoic acid;4-(2-hydroxyethylamino)-3-nitrobenzoic acid;1-(2-hydroxyethyl)-2-methylbenzimidazole-5-carboxylic acid;(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;2-[2-methyl-5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]carbamoyl]benzimidazol-1-yl]ethyl (2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;propan-2-ol has a molecular weight of 2828.26 g/mol, XLogP of 23.16, 40 rotatable bonds, 23 hydrogen bond donors, and 47 hydrogen bond acceptors.

Where does this data come from?

All data for 2-aminoethanol;3-amino-4-(2-hydroxyethylamino)benzoic acid;2-[5-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]-2-methylbenzimidazol-1-yl]ethyl (2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;ethyl acetate;4-fluoro-3-nitrobenzoic acid;4-(2-hydroxyethylamino)-3-nitrobenzoic acid;1-(2-hydroxyethyl)-2-methylbenzimidazole-5-carboxylic acid;(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;2-[2-methyl-5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]carbamoyl]benzimidazol-1-yl]ethyl (2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;propan-2-ol is sourced from PubChem (CID 157294399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).