2-amino-4-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-oxo-3-[4-(piperazin-1-ylmethyl)phenyl]but-2-enamide;4-[4-[[4-(6-aminohexanoyl)piperazin-1-yl]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2-oxazole-3-carboxamide;tert-butyl 8-[4-[[4-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-3-(ethylcarbamoyl)-1,2-oxazol-4-yl]phenyl]methyl]piperazin-1-yl]-8-oxooctanoate;methane;8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoic acid;hydrochloride

C109H156ClN13O20 — CID 158190057

About 2-amino-4-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-oxo-3-[4-(piperazin-1-ylmethyl)phenyl]but-2-enamide;4-[4-[[4-(6-aminohexanoyl)piperazin-1-yl]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2-oxazole-3-carboxamide;tert-butyl 8-[4-[[4-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-3-(ethylcarbamoyl)-1,2-oxazol-4-yl]phenyl]methyl]piperazin-1-yl]-8-oxooctanoate;methane;8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoic acid;hydrochloride

2-amino-4-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-oxo-3-[4-(piperazin-1-ylmethyl)phenyl]but-2-enamide;4-[4-[[4-(6-aminohexanoyl)piperazin-1-yl]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2-oxazole-3-carboxamide;tert-butyl 8-[4-[[4-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-3-(ethylcarbamoyl)-1,2-oxazol-4-yl]phenyl]methyl]piperazin-1-yl]-8-oxooctanoate;methane;8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoic acid;hydrochloride (PubChem CID 158190057) has the molecular formula C109H156ClN13O20 and a molecular weight of 2003.97 g/mol. Its IUPAC name is 2-amino-4-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-oxo-3-[4-(piperazin-1-ylmethyl)phenyl]but-2-enamide;4-[4-[[4-(6-aminohexanoyl)piperazin-1-yl]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2-oxazole-3-carboxamide;tert-butyl 8-[4-[[4-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-3-(ethylcarbamoyl)-1,2-oxazol-4-yl]phenyl]methyl]piperazin-1-yl]-8-oxooctanoate;methane;8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoic acid;hydrochloride.

Molecular Properties

• Compound Name: 2-amino-4-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-oxo-3-[4-(piperazin-1-ylmethyl)phenyl]but-2-enamide;4-[4-[[4-(6-aminohexanoyl)piperazin-1-yl]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2-oxazole-3-carboxamide;tert-butyl 8-[4-[[4-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-3-(ethylcarbamoyl)-1,2-oxazol-4-yl]phenyl]methyl]piperazin-1-yl]-8-oxooctanoate;methane;8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoic acid;hydrochloride
• PubChem CID: 158190057
• Molecular Formula: C109H156ClN13O20
• Molecular Weight: 2003.97 g/mol
• Exact Mass: 2002.13
• IUPAC Name: 2-amino-4-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-oxo-3-[4-(piperazin-1-ylmethyl)phenyl]but-2-enamide;4-[4-[[4-(6-aminohexanoyl)piperazin-1-yl]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2-oxazole-3-carboxamide;tert-butyl 8-[4-[[4-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-3-(ethylcarbamoyl)-1,2-oxazol-4-yl]phenyl]methyl]piperazin-1-yl]-8-oxooctanoate;methane;8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoic acid;hydrochloride
• SMILES: C.CC(C)(C)OC(=O)CCCCCCC(=O)O.CCNC(=O)C(N)=C(C(=O)c1cc(C(C)C)c(O)cc1O)c1ccc(CN2CCNCC2)cc1.CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN2CCN(C(=O)CCCCCCC(=O)OC(C)(C)C)CC2)cc1.CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN2CCN(C(=O)CCCCCN)CC2)cc1.Cl
• InChI: InChI=1S/C38H52N4O7.C32H43N5O5.C26H34N4O4.C12H22O4.CH4.ClH/c1-7-39-37(47)35-34(36(49-40-35)29-22-28(25(2)3)30(43)23-31(29)44)27-16-14-26(15-17-27)24-41-18-20-42(21-19-41)32(45)12-10-8-9-11-13-33(46)48-38(4,5)6;1-4-34-32(41)30-29(31(42-35-30)25-18-24(21(2)3)26(38)19-27(25)39)23-11-9-22(10-12-23)20-36-14-16-37(17-15-36)28(40)8-6-5-7-13-33;1-4-29-26(34)24(27)23(25(33)20-13-19(16(2)3)21(31)14-22(20)32)18-7-5-17(6-8-18)15-30-11-9-28-10-12-30;1-12(2,3)16-11(15)9-7-5-4-6-8-10(13)14;;/h14-17,22-23,25,43-44H,7-13,18-21,24H2,1-6H3,(H,39,47);9-12,18-19,21,38-39H,4-8,13-17,20,33H2,1-3H3,(H,34,41);5-8,13-14,16,28,31-32H,4,9-12,15,27H2,1-3H3,(H,29,34);4-9H2,1-3H3,(H,13,14);1H4;1H
• InChIKey: OWVGRHXGHCGRNW-UHFFFAOYSA-N
• XLogP: 17.20
• TPSA: 482.12 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 27
• Rotatable Bonds: 41
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2003.97
LogP ≤ 5	17.20
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-oxo-3-[4-(piperazin-1-ylmethyl)phenyl]but-2-enamide;4-[4-[[4-(6-aminohexanoyl)piperazin-1-yl]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2-oxazole-3-carboxamide;tert-butyl 8-[4-[[4-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-3-(ethylcarbamoyl)-1,2-oxazol-4-yl]phenyl]methyl]piperazin-1-yl]-8-oxooctanoate;methane;8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoic acid;hydrochloride?

The IUPAC name of 2-amino-4-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-oxo-3-[4-(piperazin-1-ylmethyl)phenyl]but-2-enamide;4-[4-[[4-(6-aminohexanoyl)piperazin-1-yl]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2-oxazole-3-carboxamide;tert-butyl 8-[4-[[4-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-3-(ethylcarbamoyl)-1,2-oxazol-4-yl]phenyl]methyl]piperazin-1-yl]-8-oxooctanoate;methane;8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoic acid;hydrochloride (CID 158190057) is 2-amino-4-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-oxo-3-[4-(piperazin-1-ylmethyl)phenyl]but-2-enamide;4-[4-[[4-(6-aminohexanoyl)piperazin-1-yl]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2-oxazole-3-carboxamide;tert-butyl 8-[4-[[4-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-3-(ethylcarbamoyl)-1,2-oxazol-4-yl]phenyl]methyl]piperazin-1-yl]-8-oxooctanoate;methane;8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoic acid;hydrochloride.

What is the SMILES notation for 2-amino-4-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-oxo-3-[4-(piperazin-1-ylmethyl)phenyl]but-2-enamide;4-[4-[[4-(6-aminohexanoyl)piperazin-1-yl]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2-oxazole-3-carboxamide;tert-butyl 8-[4-[[4-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-3-(ethylcarbamoyl)-1,2-oxazol-4-yl]phenyl]methyl]piperazin-1-yl]-8-oxooctanoate;methane;8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoic acid;hydrochloride?

The canonical SMILES for 2-amino-4-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-oxo-3-[4-(piperazin-1-ylmethyl)phenyl]but-2-enamide;4-[4-[[4-(6-aminohexanoyl)piperazin-1-yl]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2-oxazole-3-carboxamide;tert-butyl 8-[4-[[4-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-3-(ethylcarbamoyl)-1,2-oxazol-4-yl]phenyl]methyl]piperazin-1-yl]-8-oxooctanoate;methane;8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoic acid;hydrochloride is C.CC(C)(C)OC(=O)CCCCCCC(=O)O.CCNC(=O)C(N)=C(C(=O)c1cc(C(C)C)c(O)cc1O)c1ccc(CN2CCNCC2)cc1.CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN2CCN(C(=O)CCCCCCC(=O)OC(C)(C)C)CC2)cc1.CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN2CCN(C(=O)CCCCCN)CC2)cc1.Cl.

What is the InChIKey of 2-amino-4-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-oxo-3-[4-(piperazin-1-ylmethyl)phenyl]but-2-enamide;4-[4-[[4-(6-aminohexanoyl)piperazin-1-yl]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2-oxazole-3-carboxamide;tert-butyl 8-[4-[[4-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-3-(ethylcarbamoyl)-1,2-oxazol-4-yl]phenyl]methyl]piperazin-1-yl]-8-oxooctanoate;methane;8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoic acid;hydrochloride?

The InChIKey is OWVGRHXGHCGRNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H52N4O7.C32H43N5O5.C26H34N4O4.C12H22O4.CH4.ClH/c1-7-39-37(47)35-34(36(49-40-35)29-22-28(25(2)3)30(43)23-31(29)44)27-16-14-26(15-17-27)24-41-18-20-42(21-19-41)32(45)12-10-8-9-11-13-33(46)48-38(4,5)6;1-4-34-32(41)30-29(31(42-35-30)25-18-24(21(2)3)26(38)19-27(25)39)23-11-9-22(10-12-23)20-36-14-16-37(17-15-36)28(40)8-6-5-7-13-33;1-4-29-26(34)24(27)23(25(33)20-13-19(16(2)3)21(31)14-22(20)32)18-7-5-17(6-8-18)15-30-11-9-28-10-12-30;1-12(2,3)16-11(15)9-7-5-4-6-8-10(13)14;;/h14-17,22-23,25,43-44H,7-13,18-21,24H2,1-6H3,(H,39,47);9-12,18-19,21,38-39H,4-8,13-17,20,33H2,1-3H3,(H,34,41);5-8,13-14,16,28,31-32H,4,9-12,15,27H2,1-3H3,(H,29,34);4-9H2,1-3H3,(H,13,14);1H4;1H.

What are the key properties of 2-amino-4-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-oxo-3-[4-(piperazin-1-ylmethyl)phenyl]but-2-enamide;4-[4-[[4-(6-aminohexanoyl)piperazin-1-yl]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2-oxazole-3-carboxamide;tert-butyl 8-[4-[[4-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-3-(ethylcarbamoyl)-1,2-oxazol-4-yl]phenyl]methyl]piperazin-1-yl]-8-oxooctanoate;methane;8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoic acid;hydrochloride?

2-amino-4-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-oxo-3-[4-(piperazin-1-ylmethyl)phenyl]but-2-enamide;4-[4-[[4-(6-aminohexanoyl)piperazin-1-yl]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2-oxazole-3-carboxamide;tert-butyl 8-[4-[[4-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-3-(ethylcarbamoyl)-1,2-oxazol-4-yl]phenyl]methyl]piperazin-1-yl]-8-oxooctanoate;methane;8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoic acid;hydrochloride has a molecular weight of 2003.97 g/mol, XLogP of 17.20, 41 rotatable bonds, 13 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-oxo-3-[4-(piperazin-1-ylmethyl)phenyl]but-2-enamide;4-[4-[[4-(6-aminohexanoyl)piperazin-1-yl]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2-oxazole-3-carboxamide;tert-butyl 8-[4-[[4-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-3-(ethylcarbamoyl)-1,2-oxazol-4-yl]phenyl]methyl]piperazin-1-yl]-8-oxooctanoate;methane;8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoic acid;hydrochloride is sourced from PubChem (CID 158190057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).