N-[3-[[5-[[2,3-bis(prop-2-enoxy)benzoyl]amino]-2,2-bis[3-[[2,3-bis(prop-2-enoxy)benzoyl]amino]propyl]pentanoyl]amino]propyl]-4-[2-(2-hydroxyethoxy)ethoxy]-3,5-bis[2-[2-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]benzamide;(2S)-3-[3,4-bis(prop-2-enoxy)phenyl]-2-[bis(prop-2-enyl)amino]propanoic acid;2-[2-[4-[3-[[5-[(2,3-dihydroxybenzoyl)amino]-2,2-bis[3-[(2,3-dihydroxybenzoyl)amino]propyl]pentanoyl]amino]propylcarbamoyl]-2,6-bis[2-[2-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethyl 2-[bis(prop-2-enyl)amino]-3-(3,4-dihydroxyphenyl)propanoate

C194H278N12O55 — CID 159774190

About N-[3-[[5-[[2,3-bis(prop-2-enoxy)benzoyl]amino]-2,2-bis[3-[[2,3-bis(prop-2-enoxy)benzoyl]amino]propyl]pentanoyl]amino]propyl]-4-[2-(2-hydroxyethoxy)ethoxy]-3,5-bis[2-[2-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]benzamide;(2S)-3-[3,4-bis(prop-2-enoxy)phenyl]-2-[bis(prop-2-enyl)amino]propanoic acid;2-[2-[4-[3-[[5-[(2,3-dihydroxybenzoyl)amino]-2,2-bis[3-[(2,3-dihydroxybenzoyl)amino]propyl]pentanoyl]amino]propylcarbamoyl]-2,6-bis[2-[2-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethyl 2-[bis(prop-2-enyl)amino]-3-(3,4-dihydroxyphenyl)propanoate

N-[3-[[5-[[2,3-bis(prop-2-enoxy)benzoyl]amino]-2,2-bis[3-[[2,3-bis(prop-2-enoxy)benzoyl]amino]propyl]pentanoyl]amino]propyl]-4-[2-(2-hydroxyethoxy)ethoxy]-3,5-bis[2-[2-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]benzamide;(2S)-3-[3,4-bis(prop-2-enoxy)phenyl]-2-[bis(prop-2-enyl)amino]propanoic acid;2-[2-[4-[3-[[5-[(2,3-dihydroxybenzoyl)amino]-2,2-bis[3-[(2,3-dihydroxybenzoyl)amino]propyl]pentanoyl]amino]propylcarbamoyl]-2,6-bis[2-[2-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethyl 2-[bis(prop-2-enyl)amino]-3-(3,4-dihydroxyphenyl)propanoate (PubChem CID 159774190) has the molecular formula C194H278N12O55 and a molecular weight of 3658.39 g/mol. Its IUPAC name is N-[3-[[5-[[2,3-bis(prop-2-enoxy)benzoyl]amino]-2,2-bis[3-[[2,3-bis(prop-2-enoxy)benzoyl]amino]propyl]pentanoyl]amino]propyl]-4-[2-(2-hydroxyethoxy)ethoxy]-3,5-bis[2-[2-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]benzamide;(2S)-3-[3,4-bis(prop-2-enoxy)phenyl]-2-[bis(prop-2-enyl)amino]propanoic acid;2-[2-[4-[3-[[5-[(2,3-dihydroxybenzoyl)amino]-2,2-bis[3-[(2,3-dihydroxybenzoyl)amino]propyl]pentanoyl]amino]propylcarbamoyl]-2,6-bis[2-[2-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethyl 2-[bis(prop-2-enyl)amino]-3-(3,4-dihydroxyphenyl)propanoate.

Molecular Properties

• Compound Name: N-[3-[[5-[[2,3-bis(prop-2-enoxy)benzoyl]amino]-2,2-bis[3-[[2,3-bis(prop-2-enoxy)benzoyl]amino]propyl]pentanoyl]amino]propyl]-4-[2-(2-hydroxyethoxy)ethoxy]-3,5-bis[2-[2-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]benzamide;(2S)-3-[3,4-bis(prop-2-enoxy)phenyl]-2-[bis(prop-2-enyl)amino]propanoic acid;2-[2-[4-[3-[[5-[(2,3-dihydroxybenzoyl)amino]-2,2-bis[3-[(2,3-dihydroxybenzoyl)amino]propyl]pentanoyl]amino]propylcarbamoyl]-2,6-bis[2-[2-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethyl 2-[bis(prop-2-enyl)amino]-3-(3,4-dihydroxyphenyl)propanoate
• PubChem CID: 159774190
• Molecular Formula: C194H278N12O55
• Molecular Weight: 3658.39 g/mol
• Exact Mass: 3655.93
• IUPAC Name: N-[3-[[5-[[2,3-bis(prop-2-enoxy)benzoyl]amino]-2,2-bis[3-[[2,3-bis(prop-2-enoxy)benzoyl]amino]propyl]pentanoyl]amino]propyl]-4-[2-(2-hydroxyethoxy)ethoxy]-3,5-bis[2-[2-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]benzamide;(2S)-3-[3,4-bis(prop-2-enoxy)phenyl]-2-[bis(prop-2-enyl)amino]propanoic acid;2-[2-[4-[3-[[5-[(2,3-dihydroxybenzoyl)amino]-2,2-bis[3-[(2,3-dihydroxybenzoyl)amino]propyl]pentanoyl]amino]propylcarbamoyl]-2,6-bis[2-[2-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethyl 2-[bis(prop-2-enyl)amino]-3-(3,4-dihydroxyphenyl)propanoate
• SMILES: C=CCN(CC=C)C(Cc1ccc(O)c(O)c1)C(=O)OCCOCCOc1c(OCCOCCOCCOCCOC(C)(C)C)cc(C(=O)NCCCNC(=O)C(CCCNC(=O)c2cccc(O)c2O)(CCCNC(=O)c2cccc(O)c2O)CCCNC(=O)c2cccc(O)c2O)cc1OCCOCCOCCOCCOC(C)(C)C.C=CCOc1ccc(C[C@@H](C(=O)O)N(CC=C)CC=C)cc1OCC=C.C=CCOc1cccc(C(=O)NCCCC(CCCNC(=O)c2cccc(OCC=C)c2OCC=C)(CCCNC(=O)c2cccc(OCC=C)c2OCC=C)C(=O)NCCCNC(=O)c2cc(OCCOCCOCCOCCOC(C)(C)C)c(OCCOCCO)c(OCCOCCOCCOCCOC(C)(C)C)c2)c1OCC=C
• InChI: InChI=1S/C88H129N5O24.C85H122N6O27.C21H27NO4/c1-13-41-107-72-29-19-26-69(77(72)112-44-16-4)82(96)90-35-22-32-88(33-23-36-91-83(97)70-27-20-30-73(108-42-14-2)78(70)113-45-17-5,34-24-37-92-84(98)71-28-21-31-74(109-43-15-3)79(71)114-46-18-6)85(99)93-39-25-38-89-81(95)68-66-75(110-61-56-103-52-48-101-50-54-105-59-64-116-86(7,8)9)80(115-63-58-100-47-40-94)76(67-68)111-62-57-104-53-49-102-51-55-106-60-65-117-87(10,11)12;1-9-34-91(35-10-2)65(56-60-24-25-66(92)70(96)57-60)81(104)116-53-47-112-46-52-115-76-71(113-50-44-108-40-36-106-38-42-110-48-54-117-83(3,4)5)58-61(59-72(76)114-51-45-109-41-37-107-39-43-111-49-55-118-84(6,7)8)77(100)86-32-17-33-90-82(105)85(26-14-29-87-78(101)62-18-11-21-67(93)73(62)97,27-15-30-88-79(102)63-19-12-22-68(94)74(63)98)28-16-31-89-80(103)64-20-13-23-69(95)75(64)99;1-5-11-22(12-6-2)18(21(23)24)15-17-9-10-19(25-13-7-3)20(16-17)26-14-8-4/h13-21,26-31,66-67,94H,1-6,22-25,32-65H2,7-12H3,(H,89,95)(H,90,96)(H,91,97)(H,92,98)(H,93,99);9-13,18-25,57-59,65,92-99H,1-2,14-17,26-56H2,3-8H3,(H,86,100)(H,87,101)(H,88,102)(H,89,103)(H,90,105);5-10,16,18H,1-4,11-15H2,(H,23,24)/t;;18-/m..0/s1
• InChIKey: NGNCFLQOTBWZMV-BVWZTCPQSA-N
• XLogP: 22.19
• TPSA: 838.51 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 56
• Rotatable Bonds: 147
• Heavy Atoms: 261
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3658.39
LogP ≤ 5	22.19
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	56

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-[[2,3-bis(prop-2-enoxy)benzoyl]amino]-2,2-bis[3-[[2,3-bis(prop-2-enoxy)benzoyl]amino]propyl]pentanoyl]amino]propyl]-4-[2-(2-hydroxyethoxy)ethoxy]-3,5-bis[2-[2-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]benzamide;(2S)-3-[3,4-bis(prop-2-enoxy)phenyl]-2-[bis(prop-2-enyl)amino]propanoic acid;2-[2-[4-[3-[[5-[(2,3-dihydroxybenzoyl)amino]-2,2-bis[3-[(2,3-dihydroxybenzoyl)amino]propyl]pentanoyl]amino]propylcarbamoyl]-2,6-bis[2-[2-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethyl 2-[bis(prop-2-enyl)amino]-3-(3,4-dihydroxyphenyl)propanoate?

The IUPAC name of N-[3-[[5-[[2,3-bis(prop-2-enoxy)benzoyl]amino]-2,2-bis[3-[[2,3-bis(prop-2-enoxy)benzoyl]amino]propyl]pentanoyl]amino]propyl]-4-[2-(2-hydroxyethoxy)ethoxy]-3,5-bis[2-[2-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]benzamide;(2S)-3-[3,4-bis(prop-2-enoxy)phenyl]-2-[bis(prop-2-enyl)amino]propanoic acid;2-[2-[4-[3-[[5-[(2,3-dihydroxybenzoyl)amino]-2,2-bis[3-[(2,3-dihydroxybenzoyl)amino]propyl]pentanoyl]amino]propylcarbamoyl]-2,6-bis[2-[2-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethyl 2-[bis(prop-2-enyl)amino]-3-(3,4-dihydroxyphenyl)propanoate (CID 159774190) is N-[3-[[5-[[2,3-bis(prop-2-enoxy)benzoyl]amino]-2,2-bis[3-[[2,3-bis(prop-2-enoxy)benzoyl]amino]propyl]pentanoyl]amino]propyl]-4-[2-(2-hydroxyethoxy)ethoxy]-3,5-bis[2-[2-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]benzamide;(2S)-3-[3,4-bis(prop-2-enoxy)phenyl]-2-[bis(prop-2-enyl)amino]propanoic acid;2-[2-[4-[3-[[5-[(2,3-dihydroxybenzoyl)amino]-2,2-bis[3-[(2,3-dihydroxybenzoyl)amino]propyl]pentanoyl]amino]propylcarbamoyl]-2,6-bis[2-[2-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethyl 2-[bis(prop-2-enyl)amino]-3-(3,4-dihydroxyphenyl)propanoate.

What is the SMILES notation for N-[3-[[5-[[2,3-bis(prop-2-enoxy)benzoyl]amino]-2,2-bis[3-[[2,3-bis(prop-2-enoxy)benzoyl]amino]propyl]pentanoyl]amino]propyl]-4-[2-(2-hydroxyethoxy)ethoxy]-3,5-bis[2-[2-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]benzamide;(2S)-3-[3,4-bis(prop-2-enoxy)phenyl]-2-[bis(prop-2-enyl)amino]propanoic acid;2-[2-[4-[3-[[5-[(2,3-dihydroxybenzoyl)amino]-2,2-bis[3-[(2,3-dihydroxybenzoyl)amino]propyl]pentanoyl]amino]propylcarbamoyl]-2,6-bis[2-[2-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethyl 2-[bis(prop-2-enyl)amino]-3-(3,4-dihydroxyphenyl)propanoate?

The canonical SMILES for N-[3-[[5-[[2,3-bis(prop-2-enoxy)benzoyl]amino]-2,2-bis[3-[[2,3-bis(prop-2-enoxy)benzoyl]amino]propyl]pentanoyl]amino]propyl]-4-[2-(2-hydroxyethoxy)ethoxy]-3,5-bis[2-[2-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]benzamide;(2S)-3-[3,4-bis(prop-2-enoxy)phenyl]-2-[bis(prop-2-enyl)amino]propanoic acid;2-[2-[4-[3-[[5-[(2,3-dihydroxybenzoyl)amino]-2,2-bis[3-[(2,3-dihydroxybenzoyl)amino]propyl]pentanoyl]amino]propylcarbamoyl]-2,6-bis[2-[2-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethyl 2-[bis(prop-2-enyl)amino]-3-(3,4-dihydroxyphenyl)propanoate is C=CCN(CC=C)C(Cc1ccc(O)c(O)c1)C(=O)OCCOCCOc1c(OCCOCCOCCOCCOC(C)(C)C)cc(C(=O)NCCCNC(=O)C(CCCNC(=O)c2cccc(O)c2O)(CCCNC(=O)c2cccc(O)c2O)CCCNC(=O)c2cccc(O)c2O)cc1OCCOCCOCCOCCOC(C)(C)C.C=CCOc1ccc(C[C@@H](C(=O)O)N(CC=C)CC=C)cc1OCC=C.C=CCOc1cccc(C(=O)NCCCC(CCCNC(=O)c2cccc(OCC=C)c2OCC=C)(CCCNC(=O)c2cccc(OCC=C)c2OCC=C)C(=O)NCCCNC(=O)c2cc(OCCOCCOCCOCCOC(C)(C)C)c(OCCOCCO)c(OCCOCCOCCOCCOC(C)(C)C)c2)c1OCC=C.

What is the InChIKey of N-[3-[[5-[[2,3-bis(prop-2-enoxy)benzoyl]amino]-2,2-bis[3-[[2,3-bis(prop-2-enoxy)benzoyl]amino]propyl]pentanoyl]amino]propyl]-4-[2-(2-hydroxyethoxy)ethoxy]-3,5-bis[2-[2-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]benzamide;(2S)-3-[3,4-bis(prop-2-enoxy)phenyl]-2-[bis(prop-2-enyl)amino]propanoic acid;2-[2-[4-[3-[[5-[(2,3-dihydroxybenzoyl)amino]-2,2-bis[3-[(2,3-dihydroxybenzoyl)amino]propyl]pentanoyl]amino]propylcarbamoyl]-2,6-bis[2-[2-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethyl 2-[bis(prop-2-enyl)amino]-3-(3,4-dihydroxyphenyl)propanoate?

The InChIKey is NGNCFLQOTBWZMV-BVWZTCPQSA-N. The full InChI is InChI=1S/C88H129N5O24.C85H122N6O27.C21H27NO4/c1-13-41-107-72-29-19-26-69(77(72)112-44-16-4)82(96)90-35-22-32-88(33-23-36-91-83(97)70-27-20-30-73(108-42-14-2)78(70)113-45-17-5,34-24-37-92-84(98)71-28-21-31-74(109-43-15-3)79(71)114-46-18-6)85(99)93-39-25-38-89-81(95)68-66-75(110-61-56-103-52-48-101-50-54-105-59-64-116-86(7,8)9)80(115-63-58-100-47-40-94)76(67-68)111-62-57-104-53-49-102-51-55-106-60-65-117-87(10,11)12;1-9-34-91(35-10-2)65(56-60-24-25-66(92)70(96)57-60)81(104)116-53-47-112-46-52-115-76-71(113-50-44-108-40-36-106-38-42-110-48-54-117-83(3,4)5)58-61(59-72(76)114-51-45-109-41-37-107-39-43-111-49-55-118-84(6,7)8)77(100)86-32-17-33-90-82(105)85(26-14-29-87-78(101)62-18-11-21-67(93)73(62)97,27-15-30-88-79(102)63-19-12-22-68(94)74(63)98)28-16-31-89-80(103)64-20-13-23-69(95)75(64)99;1-5-11-22(12-6-2)18(21(23)24)15-17-9-10-19(25-13-7-3)20(16-17)26-14-8-4/h13-21,26-31,66-67,94H,1-6,22-25,32-65H2,7-12H3,(H,89,95)(H,90,96)(H,91,97)(H,92,98)(H,93,99);9-13,18-25,57-59,65,92-99H,1-2,14-17,26-56H2,3-8H3,(H,86,100)(H,87,101)(H,88,102)(H,89,103)(H,90,105);5-10,16,18H,1-4,11-15H2,(H,23,24)/t;;18-/m..0/s1.

What are the key properties of N-[3-[[5-[[2,3-bis(prop-2-enoxy)benzoyl]amino]-2,2-bis[3-[[2,3-bis(prop-2-enoxy)benzoyl]amino]propyl]pentanoyl]amino]propyl]-4-[2-(2-hydroxyethoxy)ethoxy]-3,5-bis[2-[2-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]benzamide;(2S)-3-[3,4-bis(prop-2-enoxy)phenyl]-2-[bis(prop-2-enyl)amino]propanoic acid;2-[2-[4-[3-[[5-[(2,3-dihydroxybenzoyl)amino]-2,2-bis[3-[(2,3-dihydroxybenzoyl)amino]propyl]pentanoyl]amino]propylcarbamoyl]-2,6-bis[2-[2-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethyl 2-[bis(prop-2-enyl)amino]-3-(3,4-dihydroxyphenyl)propanoate?

N-[3-[[5-[[2,3-bis(prop-2-enoxy)benzoyl]amino]-2,2-bis[3-[[2,3-bis(prop-2-enoxy)benzoyl]amino]propyl]pentanoyl]amino]propyl]-4-[2-(2-hydroxyethoxy)ethoxy]-3,5-bis[2-[2-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]benzamide;(2S)-3-[3,4-bis(prop-2-enoxy)phenyl]-2-[bis(prop-2-enyl)amino]propanoic acid;2-[2-[4-[3-[[5-[(2,3-dihydroxybenzoyl)amino]-2,2-bis[3-[(2,3-dihydroxybenzoyl)amino]propyl]pentanoyl]amino]propylcarbamoyl]-2,6-bis[2-[2-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethyl 2-[bis(prop-2-enyl)amino]-3-(3,4-dihydroxyphenyl)propanoate has a molecular weight of 3658.39 g/mol, XLogP of 22.19, 147 rotatable bonds, 20 hydrogen bond donors, and 56 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[5-[[2,3-bis(prop-2-enoxy)benzoyl]amino]-2,2-bis[3-[[2,3-bis(prop-2-enoxy)benzoyl]amino]propyl]pentanoyl]amino]propyl]-4-[2-(2-hydroxyethoxy)ethoxy]-3,5-bis[2-[2-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]benzamide;(2S)-3-[3,4-bis(prop-2-enoxy)phenyl]-2-[bis(prop-2-enyl)amino]propanoic acid;2-[2-[4-[3-[[5-[(2,3-dihydroxybenzoyl)amino]-2,2-bis[3-[(2,3-dihydroxybenzoyl)amino]propyl]pentanoyl]amino]propylcarbamoyl]-2,6-bis[2-[2-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethyl 2-[bis(prop-2-enyl)amino]-3-(3,4-dihydroxyphenyl)propanoate is sourced from PubChem (CID 159774190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).