4-[2-[2-[4-[bis(prop-2-enyl)amino]-5-(3,4-dihydroxyphenyl)-2-methyl-3-oxopentan-2-yl]oxyethoxy]-2-methylbutoxy]-N-[4-[[5-[(2,3-dihydroxybenzoyl)amino]-2,2-bis[3-[(2,3-dihydroxybenzoyl)amino]propyl]pentanoyl]amino]-2,4-dimethylpentan-2-yl]-3-[3-methyl-3-[2-[3-methyl-1-[(2-methylpropan-2-yl)oxy]pentan-3-yl]oxyethoxy]pentoxy]-5-[2-methyl-2-[2-[3-methyl-1-[(2-methylpropan-2-yl)oxy]pentan-3-yl]oxyethoxy]propoxy]benzamide

C105H162N6O25 — CID 123454627

About 4-[2-[2-[4-[bis(prop-2-enyl)amino]-5-(3,4-dihydroxyphenyl)-2-methyl-3-oxopentan-2-yl]oxyethoxy]-2-methylbutoxy]-N-[4-[[5-[(2,3-dihydroxybenzoyl)amino]-2,2-bis[3-[(2,3-dihydroxybenzoyl)amino]propyl]pentanoyl]amino]-2,4-dimethylpentan-2-yl]-3-[3-methyl-3-[2-[3-methyl-1-[(2-methylpropan-2-yl)oxy]pentan-3-yl]oxyethoxy]pentoxy]-5-[2-methyl-2-[2-[3-methyl-1-[(2-methylpropan-2-yl)oxy]pentan-3-yl]oxyethoxy]propoxy]benzamide

4-[2-[2-[4-[bis(prop-2-enyl)amino]-5-(3,4-dihydroxyphenyl)-2-methyl-3-oxopentan-2-yl]oxyethoxy]-2-methylbutoxy]-N-[4-[[5-[(2,3-dihydroxybenzoyl)amino]-2,2-bis[3-[(2,3-dihydroxybenzoyl)amino]propyl]pentanoyl]amino]-2,4-dimethylpentan-2-yl]-3-[3-methyl-3-[2-[3-methyl-1-[(2-methylpropan-2-yl)oxy]pentan-3-yl]oxyethoxy]pentoxy]-5-[2-methyl-2-[2-[3-methyl-1-[(2-methylpropan-2-yl)oxy]pentan-3-yl]oxyethoxy]propoxy]benzamide (PubChem CID 123454627) has the molecular formula C105H162N6O25 and a molecular weight of 1908.47 g/mol. Its IUPAC name is 4-[2-[2-[4-[bis(prop-2-enyl)amino]-5-(3,4-dihydroxyphenyl)-2-methyl-3-oxopentan-2-yl]oxyethoxy]-2-methylbutoxy]-N-[4-[[5-[(2,3-dihydroxybenzoyl)amino]-2,2-bis[3-[(2,3-dihydroxybenzoyl)amino]propyl]pentanoyl]amino]-2,4-dimethylpentan-2-yl]-3-[3-methyl-3-[2-[3-methyl-1-[(2-methylpropan-2-yl)oxy]pentan-3-yl]oxyethoxy]pentoxy]-5-[2-methyl-2-[2-[3-methyl-1-[(2-methylpropan-2-yl)oxy]pentan-3-yl]oxyethoxy]propoxy]benzamide.

Molecular Properties

• Compound Name: 4-[2-[2-[4-[bis(prop-2-enyl)amino]-5-(3,4-dihydroxyphenyl)-2-methyl-3-oxopentan-2-yl]oxyethoxy]-2-methylbutoxy]-N-[4-[[5-[(2,3-dihydroxybenzoyl)amino]-2,2-bis[3-[(2,3-dihydroxybenzoyl)amino]propyl]pentanoyl]amino]-2,4-dimethylpentan-2-yl]-3-[3-methyl-3-[2-[3-methyl-1-[(2-methylpropan-2-yl)oxy]pentan-3-yl]oxyethoxy]pentoxy]-5-[2-methyl-2-[2-[3-methyl-1-[(2-methylpropan-2-yl)oxy]pentan-3-yl]oxyethoxy]propoxy]benzamide
• PubChem CID: 123454627
• Molecular Formula: C105H162N6O25
• Molecular Weight: 1908.47 g/mol
• Exact Mass: 1907.16
• IUPAC Name: 4-[2-[2-[4-[bis(prop-2-enyl)amino]-5-(3,4-dihydroxyphenyl)-2-methyl-3-oxopentan-2-yl]oxyethoxy]-2-methylbutoxy]-N-[4-[[5-[(2,3-dihydroxybenzoyl)amino]-2,2-bis[3-[(2,3-dihydroxybenzoyl)amino]propyl]pentanoyl]amino]-2,4-dimethylpentan-2-yl]-3-[3-methyl-3-[2-[3-methyl-1-[(2-methylpropan-2-yl)oxy]pentan-3-yl]oxyethoxy]pentoxy]-5-[2-methyl-2-[2-[3-methyl-1-[(2-methylpropan-2-yl)oxy]pentan-3-yl]oxyethoxy]propoxy]benzamide
• SMILES: C=CCN(CC=C)C(Cc1ccc(O)c(O)c1)C(=O)C(C)(C)OCCOC(C)(CC)COc1c(OCCC(C)(CC)OCCOC(C)(CC)CCOC(C)(C)C)cc(C(=O)NC(C)(C)CC(C)(C)NC(=O)C(CCCNC(=O)c2cccc(O)c2O)(CCCNC(=O)c2cccc(O)c2O)CCCNC(=O)c2cccc(O)c2O)cc1OCC(C)(C)OCCOC(C)(CC)CCOC(C)(C)C
• InChI: InChI=1S/C105H162N6O25/c1-25-54-111(55-26-2)77(65-72-43-44-78(112)82(116)66-72)89(120)100(19,20)132-60-62-136-104(24,30-6)71-128-88-83(126-56-48-101(21,27-3)134-63-64-135-103(23,29-5)50-58-130-96(10,11)12)67-73(68-84(88)127-70-99(17,18)131-59-61-133-102(22,28-4)49-57-129-95(7,8)9)90(121)109-97(13,14)69-98(15,16)110-94(125)105(45-34-51-106-91(122)74-37-31-40-79(113)85(74)117,46-35-52-107-92(123)75-38-32-41-80(114)86(75)118)47-36-53-108-93(124)76-39-33-42-81(115)87(76)119/h25-26,31-33,37-44,66-68,77,112-119H,1-2,27-30,34-36,45-65,69-71H2,3-24H3,(H,106,122)(H,107,123)(H,108,124)(H,109,121)(H,110,125)
• InChIKey: UKUCBMYMQUUHOU-UHFFFAOYSA-N
• XLogP: 16.86
• TPSA: 429.18 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 26
• Rotatable Bonds: 65
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1908.47
LogP ≤ 5	16.86
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	26

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 4-[2-[2-[4-[bis(prop-2-enyl)amino]-5-(3,4-dihydroxyphenyl)-2-methyl-3-oxopentan-2-yl]oxyethoxy]-2-methylbutoxy]-N-[4-[[5-[(2,3-dihydroxybenzoyl)amino]-2,2-bis[3-[(2,3-dihydroxybenzoyl)amino]propyl]pentanoyl]amino]-2,4-dimethylpentan-2-yl]-3-[3-methyl-3-[2-[3-methyl-1-[(2-methylpropan-2-yl)oxy]pentan-3-yl]oxyethoxy]pentoxy]-5-[2-methyl-2-[2-[3-methyl-1-[(2-methylpropan-2-yl)oxy]pentan-3-yl]oxyethoxy]propoxy]benzamide?

The IUPAC name of 4-[2-[2-[4-[bis(prop-2-enyl)amino]-5-(3,4-dihydroxyphenyl)-2-methyl-3-oxopentan-2-yl]oxyethoxy]-2-methylbutoxy]-N-[4-[[5-[(2,3-dihydroxybenzoyl)amino]-2,2-bis[3-[(2,3-dihydroxybenzoyl)amino]propyl]pentanoyl]amino]-2,4-dimethylpentan-2-yl]-3-[3-methyl-3-[2-[3-methyl-1-[(2-methylpropan-2-yl)oxy]pentan-3-yl]oxyethoxy]pentoxy]-5-[2-methyl-2-[2-[3-methyl-1-[(2-methylpropan-2-yl)oxy]pentan-3-yl]oxyethoxy]propoxy]benzamide (CID 123454627) is 4-[2-[2-[4-[bis(prop-2-enyl)amino]-5-(3,4-dihydroxyphenyl)-2-methyl-3-oxopentan-2-yl]oxyethoxy]-2-methylbutoxy]-N-[4-[[5-[(2,3-dihydroxybenzoyl)amino]-2,2-bis[3-[(2,3-dihydroxybenzoyl)amino]propyl]pentanoyl]amino]-2,4-dimethylpentan-2-yl]-3-[3-methyl-3-[2-[3-methyl-1-[(2-methylpropan-2-yl)oxy]pentan-3-yl]oxyethoxy]pentoxy]-5-[2-methyl-2-[2-[3-methyl-1-[(2-methylpropan-2-yl)oxy]pentan-3-yl]oxyethoxy]propoxy]benzamide.

What is the SMILES notation for 4-[2-[2-[4-[bis(prop-2-enyl)amino]-5-(3,4-dihydroxyphenyl)-2-methyl-3-oxopentan-2-yl]oxyethoxy]-2-methylbutoxy]-N-[4-[[5-[(2,3-dihydroxybenzoyl)amino]-2,2-bis[3-[(2,3-dihydroxybenzoyl)amino]propyl]pentanoyl]amino]-2,4-dimethylpentan-2-yl]-3-[3-methyl-3-[2-[3-methyl-1-[(2-methylpropan-2-yl)oxy]pentan-3-yl]oxyethoxy]pentoxy]-5-[2-methyl-2-[2-[3-methyl-1-[(2-methylpropan-2-yl)oxy]pentan-3-yl]oxyethoxy]propoxy]benzamide?

The canonical SMILES for 4-[2-[2-[4-[bis(prop-2-enyl)amino]-5-(3,4-dihydroxyphenyl)-2-methyl-3-oxopentan-2-yl]oxyethoxy]-2-methylbutoxy]-N-[4-[[5-[(2,3-dihydroxybenzoyl)amino]-2,2-bis[3-[(2,3-dihydroxybenzoyl)amino]propyl]pentanoyl]amino]-2,4-dimethylpentan-2-yl]-3-[3-methyl-3-[2-[3-methyl-1-[(2-methylpropan-2-yl)oxy]pentan-3-yl]oxyethoxy]pentoxy]-5-[2-methyl-2-[2-[3-methyl-1-[(2-methylpropan-2-yl)oxy]pentan-3-yl]oxyethoxy]propoxy]benzamide is C=CCN(CC=C)C(Cc1ccc(O)c(O)c1)C(=O)C(C)(C)OCCOC(C)(CC)COc1c(OCCC(C)(CC)OCCOC(C)(CC)CCOC(C)(C)C)cc(C(=O)NC(C)(C)CC(C)(C)NC(=O)C(CCCNC(=O)c2cccc(O)c2O)(CCCNC(=O)c2cccc(O)c2O)CCCNC(=O)c2cccc(O)c2O)cc1OCC(C)(C)OCCOC(C)(CC)CCOC(C)(C)C.

What is the InChIKey of 4-[2-[2-[4-[bis(prop-2-enyl)amino]-5-(3,4-dihydroxyphenyl)-2-methyl-3-oxopentan-2-yl]oxyethoxy]-2-methylbutoxy]-N-[4-[[5-[(2,3-dihydroxybenzoyl)amino]-2,2-bis[3-[(2,3-dihydroxybenzoyl)amino]propyl]pentanoyl]amino]-2,4-dimethylpentan-2-yl]-3-[3-methyl-3-[2-[3-methyl-1-[(2-methylpropan-2-yl)oxy]pentan-3-yl]oxyethoxy]pentoxy]-5-[2-methyl-2-[2-[3-methyl-1-[(2-methylpropan-2-yl)oxy]pentan-3-yl]oxyethoxy]propoxy]benzamide?

The InChIKey is UKUCBMYMQUUHOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C105H162N6O25/c1-25-54-111(55-26-2)77(65-72-43-44-78(112)82(116)66-72)89(120)100(19,20)132-60-62-136-104(24,30-6)71-128-88-83(126-56-48-101(21,27-3)134-63-64-135-103(23,29-5)50-58-130-96(10,11)12)67-73(68-84(88)127-70-99(17,18)131-59-61-133-102(22,28-4)49-57-129-95(7,8)9)90(121)109-97(13,14)69-98(15,16)110-94(125)105(45-34-51-106-91(122)74-37-31-40-79(113)85(74)117,46-35-52-107-92(123)75-38-32-41-80(114)86(75)118)47-36-53-108-93(124)76-39-33-42-81(115)87(76)119/h25-26,31-33,37-44,66-68,77,112-119H,1-2,27-30,34-36,45-65,69-71H2,3-24H3,(H,106,122)(H,107,123)(H,108,124)(H,109,121)(H,110,125).

What are the key properties of 4-[2-[2-[4-[bis(prop-2-enyl)amino]-5-(3,4-dihydroxyphenyl)-2-methyl-3-oxopentan-2-yl]oxyethoxy]-2-methylbutoxy]-N-[4-[[5-[(2,3-dihydroxybenzoyl)amino]-2,2-bis[3-[(2,3-dihydroxybenzoyl)amino]propyl]pentanoyl]amino]-2,4-dimethylpentan-2-yl]-3-[3-methyl-3-[2-[3-methyl-1-[(2-methylpropan-2-yl)oxy]pentan-3-yl]oxyethoxy]pentoxy]-5-[2-methyl-2-[2-[3-methyl-1-[(2-methylpropan-2-yl)oxy]pentan-3-yl]oxyethoxy]propoxy]benzamide?

4-[2-[2-[4-[bis(prop-2-enyl)amino]-5-(3,4-dihydroxyphenyl)-2-methyl-3-oxopentan-2-yl]oxyethoxy]-2-methylbutoxy]-N-[4-[[5-[(2,3-dihydroxybenzoyl)amino]-2,2-bis[3-[(2,3-dihydroxybenzoyl)amino]propyl]pentanoyl]amino]-2,4-dimethylpentan-2-yl]-3-[3-methyl-3-[2-[3-methyl-1-[(2-methylpropan-2-yl)oxy]pentan-3-yl]oxyethoxy]pentoxy]-5-[2-methyl-2-[2-[3-methyl-1-[(2-methylpropan-2-yl)oxy]pentan-3-yl]oxyethoxy]propoxy]benzamide has a molecular weight of 1908.47 g/mol, XLogP of 16.86, 65 rotatable bonds, 13 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-[4-[bis(prop-2-enyl)amino]-5-(3,4-dihydroxyphenyl)-2-methyl-3-oxopentan-2-yl]oxyethoxy]-2-methylbutoxy]-N-[4-[[5-[(2,3-dihydroxybenzoyl)amino]-2,2-bis[3-[(2,3-dihydroxybenzoyl)amino]propyl]pentanoyl]amino]-2,4-dimethylpentan-2-yl]-3-[3-methyl-3-[2-[3-methyl-1-[(2-methylpropan-2-yl)oxy]pentan-3-yl]oxyethoxy]pentoxy]-5-[2-methyl-2-[2-[3-methyl-1-[(2-methylpropan-2-yl)oxy]pentan-3-yl]oxyethoxy]propoxy]benzamide is sourced from PubChem (CID 123454627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).