N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoyl]benzamide

C57H71N3O15S — CID 155569752

IUPACN-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoyl]benzamide
SMILESC=C(CS(=O)(=O)c1ccc(C)cc1)C(=O)c1ccc(C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCC(=O)N2Cc3ccccc3C#Cc3ccccc32)cc1
InChIInChI=1S/C57H71N3O15S/c1-45-11-19-52(20-12-45)76(65,66)44-46(2)56(63)49-15-17-50(18-16-49)57(64)59-24-26-68-28-30-70-32-34-72-36-38-74-40-42-75-41-39-73-37-35-71-33-31-69-29-27-67-25-23-58-54(61)21-22-55(62)60-43-51-9-4-3-7-47(51)13-14-48-8-5-6-10-53(48)60/h3-12,15-20H,2,21-44H2,1H3,(H,58,61)(H,59,64)
InChIKeyCQLPCCISADRCHR-UHFFFAOYSA-N
MW1070.27 g/mol
LogP4.93
Rot. Bonds39

About N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoyl]benzamide

N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoyl]benzamide (PubChem CID 155569752) has the molecular formula C57H71N3O15S and a molecular weight of 1070.27 g/mol. Its IUPAC name is N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoyl]benzamide.

Molecular Properties

Compound NameN-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoyl]benzamide
PubChem CID155569752
Molecular FormulaC57H71N3O15S
Molecular Weight1070.27 g/mol
Exact Mass1069.46
IUPAC NameN-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoyl]benzamide
SMILESC=C(CS(=O)(=O)c1ccc(C)cc1)C(=O)c1ccc(C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCC(=O)N2Cc3ccccc3C#Cc3ccccc32)cc1
InChIInChI=1S/C57H71N3O15S/c1-45-11-19-52(20-12-45)76(65,66)44-46(2)56(63)49-15-17-50(18-16-49)57(64)59-24-26-68-28-30-70-32-34-72-36-38-74-40-42-75-41-39-73-37-35-71-33-31-69-29-27-67-25-23-58-54(61)21-22-55(62)60-43-51-9-4-3-7-47(51)13-14-48-8-5-6-10-53(48)60/h3-12,15-20H,2,21-44H2,1H3,(H,58,61)(H,59,64)
InChIKeyCQLPCCISADRCHR-UHFFFAOYSA-N
XLogP4.93
TPSA212.79 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds39
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001070.27
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoyl]benzamide?
The IUPAC name of N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoyl]benzamide (CID 155569752) is N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoyl]benzamide.
What is the SMILES notation for N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoyl]benzamide?
The canonical SMILES for N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoyl]benzamide is C=C(CS(=O)(=O)c1ccc(C)cc1)C(=O)c1ccc(C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCC(=O)N2Cc3ccccc3C#Cc3ccccc32)cc1.
What is the InChIKey of N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoyl]benzamide?
The InChIKey is CQLPCCISADRCHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H71N3O15S/c1-45-11-19-52(20-12-45)76(65,66)44-46(2)56(63)49-15-17-50(18-16-49)57(64)59-24-26-68-28-30-70-32-34-72-36-38-74-40-42-75-41-39-73-37-35-71-33-31-69-29-27-67-25-23-58-54(61)21-22-55(62)60-43-51-9-4-3-7-47(51)13-14-48-8-5-6-10-53(48)60/h3-12,15-20H,2,21-44H2,1H3,(H,58,61)(H,59,64).
What are the key properties of N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoyl]benzamide?
N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoyl]benzamide has a molecular weight of 1070.27 g/mol, XLogP of 4.93, 39 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoyl]benzamide is sourced from PubChem (CID 155569752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).