N'-(4-aminosulfanylphenyl)-N-[[4-[5-[6-[4-hydroxy-5-[2-(7-hydroxycyclohepta-1,6-dien-1-yl)-1,3-dioxan-4-yl]pentyl]-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]-2-methylpentyl]-6-[3-[2-(2-hydroxyphenyl)-6-methyl-1,3-dioxan-4-yl]propyl]-1,3-dioxan-2-yl]methyl]butanediamide;ethane

C63H91N3O14S — CID 144959511

IUPACN'-(4-aminosulfanylphenyl)-N-[[4-[5-[6-[4-hydroxy-5-[2-(7-hydroxycyclohepta-1,6-dien-1-yl)-1,3-dioxan-4-yl]pentyl]-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]-2-methylpentyl]-6-[3-[2-(2-hydroxyphenyl)-6-methyl-1,3-dioxan-4-yl]propyl]-1,3-dioxan-2-yl]methyl]butanediamide;ethane
SMILESCC.CC(CCCC1CC(CCCC(O)CC2CCOC(C3=CCCCC=C3O)O2)OC(c2ccccc2O)O1)CC1CC(CCCC2CC(C)OC(c3ccccc3O)O2)OC(CNC(=O)CCC(=O)Nc2ccc(SN)cc2)O1
InChIInChI=1S/C61H85N3O14S.C2H6/c1-39(13-10-15-45-36-46(78-61(77-45)52-21-7-9-24-55(52)68)16-11-14-42(65)35-47-31-32-71-59(75-47)50-19-4-3-5-22-53(50)66)33-48-37-44(18-12-17-43-34-40(2)72-60(76-43)51-20-6-8-23-54(51)67)73-58(74-48)38-63-56(69)29-30-57(70)64-41-25-27-49(79-62)28-26-41;1-2/h6-9,19-28,39-40,42-48,58-61,65-68H,3-5,10-18,29-38,62H2,1-2H3,(H,63,69)(H,64,70);1-2H3
InChIKeyFAHVPRLJIDXGSQ-UHFFFAOYSA-N
MW1146.49 g/mol
LogP12.16
Rot. Bonds26

About N'-(4-aminosulfanylphenyl)-N-[[4-[5-[6-[4-hydroxy-5-[2-(7-hydroxycyclohepta-1,6-dien-1-yl)-1,3-dioxan-4-yl]pentyl]-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]-2-methylpentyl]-6-[3-[2-(2-hydroxyphenyl)-6-methyl-1,3-dioxan-4-yl]propyl]-1,3-dioxan-2-yl]methyl]butanediamide;ethane

N'-(4-aminosulfanylphenyl)-N-[[4-[5-[6-[4-hydroxy-5-[2-(7-hydroxycyclohepta-1,6-dien-1-yl)-1,3-dioxan-4-yl]pentyl]-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]-2-methylpentyl]-6-[3-[2-(2-hydroxyphenyl)-6-methyl-1,3-dioxan-4-yl]propyl]-1,3-dioxan-2-yl]methyl]butanediamide;ethane (PubChem CID 144959511) has the molecular formula C63H91N3O14S and a molecular weight of 1146.49 g/mol. Its IUPAC name is N'-(4-aminosulfanylphenyl)-N-[[4-[5-[6-[4-hydroxy-5-[2-(7-hydroxycyclohepta-1,6-dien-1-yl)-1,3-dioxan-4-yl]pentyl]-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]-2-methylpentyl]-6-[3-[2-(2-hydroxyphenyl)-6-methyl-1,3-dioxan-4-yl]propyl]-1,3-dioxan-2-yl]methyl]butanediamide;ethane.

Molecular Properties

Compound NameN'-(4-aminosulfanylphenyl)-N-[[4-[5-[6-[4-hydroxy-5-[2-(7-hydroxycyclohepta-1,6-dien-1-yl)-1,3-dioxan-4-yl]pentyl]-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]-2-methylpentyl]-6-[3-[2-(2-hydroxyphenyl)-6-methyl-1,3-dioxan-4-yl]propyl]-1,3-dioxan-2-yl]methyl]butanediamide;ethane
PubChem CID144959511
Molecular FormulaC63H91N3O14S
Molecular Weight1146.49 g/mol
Exact Mass1145.62
IUPAC NameN'-(4-aminosulfanylphenyl)-N-[[4-[5-[6-[4-hydroxy-5-[2-(7-hydroxycyclohepta-1,6-dien-1-yl)-1,3-dioxan-4-yl]pentyl]-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]-2-methylpentyl]-6-[3-[2-(2-hydroxyphenyl)-6-methyl-1,3-dioxan-4-yl]propyl]-1,3-dioxan-2-yl]methyl]butanediamide;ethane
SMILESCC.CC(CCCC1CC(CCCC(O)CC2CCOC(C3=CCCCC=C3O)O2)OC(c2ccccc2O)O1)CC1CC(CCCC2CC(C)OC(c3ccccc3O)O2)OC(CNC(=O)CCC(=O)Nc2ccc(SN)cc2)O1
InChIInChI=1S/C61H85N3O14S.C2H6/c1-39(13-10-15-45-36-46(78-61(77-45)52-21-7-9-24-55(52)68)16-11-14-42(65)35-47-31-32-71-59(75-47)50-19-4-3-5-22-53(50)66)33-48-37-44(18-12-17-43-34-40(2)72-60(76-43)51-20-6-8-23-54(51)67)73-58(74-48)38-63-56(69)29-30-57(70)64-41-25-27-49(79-62)28-26-41;1-2/h6-9,19-28,39-40,42-48,58-61,65-68H,3-5,10-18,29-38,62H2,1-2H3,(H,63,69)(H,64,70);1-2H3
InChIKeyFAHVPRLJIDXGSQ-UHFFFAOYSA-N
XLogP12.16
TPSA238.98 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds26
Heavy Atoms81
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001146.49
LogP ≤ 512.16
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N'-(4-aminosulfanylphenyl)-N-[[4-[5-[6-[4-hydroxy-5-[2-(7-hydroxycyclohepta-1,6-dien-1-yl)-1,3-dioxan-4-yl]pentyl]-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]-2-methylpentyl]-6-[3-[2-(2-hydroxyphenyl)-6-methyl-1,3-dioxan-4-yl]propyl]-1,3-dioxan-2-yl]methyl]butanediamide;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of N'-(4-aminosulfanylphenyl)-N-[[4-[5-[6-[4-hydroxy-5-[2-(7-hydroxycyclohepta-1,6-dien-1-yl)-1,3-dioxan-4-yl]pentyl]-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]-2-methylpentyl]-6-[3-[2-(2-hydroxyphenyl)-6-methyl-1,3-dioxan-4-yl]propyl]-1,3-dioxan-2-yl]methyl]butanediamide;ethane?
The IUPAC name of N'-(4-aminosulfanylphenyl)-N-[[4-[5-[6-[4-hydroxy-5-[2-(7-hydroxycyclohepta-1,6-dien-1-yl)-1,3-dioxan-4-yl]pentyl]-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]-2-methylpentyl]-6-[3-[2-(2-hydroxyphenyl)-6-methyl-1,3-dioxan-4-yl]propyl]-1,3-dioxan-2-yl]methyl]butanediamide;ethane (CID 144959511) is N'-(4-aminosulfanylphenyl)-N-[[4-[5-[6-[4-hydroxy-5-[2-(7-hydroxycyclohepta-1,6-dien-1-yl)-1,3-dioxan-4-yl]pentyl]-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]-2-methylpentyl]-6-[3-[2-(2-hydroxyphenyl)-6-methyl-1,3-dioxan-4-yl]propyl]-1,3-dioxan-2-yl]methyl]butanediamide;ethane.
What is the SMILES notation for N'-(4-aminosulfanylphenyl)-N-[[4-[5-[6-[4-hydroxy-5-[2-(7-hydroxycyclohepta-1,6-dien-1-yl)-1,3-dioxan-4-yl]pentyl]-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]-2-methylpentyl]-6-[3-[2-(2-hydroxyphenyl)-6-methyl-1,3-dioxan-4-yl]propyl]-1,3-dioxan-2-yl]methyl]butanediamide;ethane?
The canonical SMILES for N'-(4-aminosulfanylphenyl)-N-[[4-[5-[6-[4-hydroxy-5-[2-(7-hydroxycyclohepta-1,6-dien-1-yl)-1,3-dioxan-4-yl]pentyl]-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]-2-methylpentyl]-6-[3-[2-(2-hydroxyphenyl)-6-methyl-1,3-dioxan-4-yl]propyl]-1,3-dioxan-2-yl]methyl]butanediamide;ethane is CC.CC(CCCC1CC(CCCC(O)CC2CCOC(C3=CCCCC=C3O)O2)OC(c2ccccc2O)O1)CC1CC(CCCC2CC(C)OC(c3ccccc3O)O2)OC(CNC(=O)CCC(=O)Nc2ccc(SN)cc2)O1.
What is the InChIKey of N'-(4-aminosulfanylphenyl)-N-[[4-[5-[6-[4-hydroxy-5-[2-(7-hydroxycyclohepta-1,6-dien-1-yl)-1,3-dioxan-4-yl]pentyl]-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]-2-methylpentyl]-6-[3-[2-(2-hydroxyphenyl)-6-methyl-1,3-dioxan-4-yl]propyl]-1,3-dioxan-2-yl]methyl]butanediamide;ethane?
The InChIKey is FAHVPRLJIDXGSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H85N3O14S.C2H6/c1-39(13-10-15-45-36-46(78-61(77-45)52-21-7-9-24-55(52)68)16-11-14-42(65)35-47-31-32-71-59(75-47)50-19-4-3-5-22-53(50)66)33-48-37-44(18-12-17-43-34-40(2)72-60(76-43)51-20-6-8-23-54(51)67)73-58(74-48)38-63-56(69)29-30-57(70)64-41-25-27-49(79-62)28-26-41;1-2/h6-9,19-28,39-40,42-48,58-61,65-68H,3-5,10-18,29-38,62H2,1-2H3,(H,63,69)(H,64,70);1-2H3.
What are the key properties of N'-(4-aminosulfanylphenyl)-N-[[4-[5-[6-[4-hydroxy-5-[2-(7-hydroxycyclohepta-1,6-dien-1-yl)-1,3-dioxan-4-yl]pentyl]-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]-2-methylpentyl]-6-[3-[2-(2-hydroxyphenyl)-6-methyl-1,3-dioxan-4-yl]propyl]-1,3-dioxan-2-yl]methyl]butanediamide;ethane?
N'-(4-aminosulfanylphenyl)-N-[[4-[5-[6-[4-hydroxy-5-[2-(7-hydroxycyclohepta-1,6-dien-1-yl)-1,3-dioxan-4-yl]pentyl]-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]-2-methylpentyl]-6-[3-[2-(2-hydroxyphenyl)-6-methyl-1,3-dioxan-4-yl]propyl]-1,3-dioxan-2-yl]methyl]butanediamide;ethane has a molecular weight of 1146.49 g/mol, XLogP of 12.16, 26 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-aminosulfanylphenyl)-N-[[4-[5-[6-[4-hydroxy-5-[2-(7-hydroxycyclohepta-1,6-dien-1-yl)-1,3-dioxan-4-yl]pentyl]-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]-2-methylpentyl]-6-[3-[2-(2-hydroxyphenyl)-6-methyl-1,3-dioxan-4-yl]propyl]-1,3-dioxan-2-yl]methyl]butanediamide;ethane is sourced from PubChem (CID 144959511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).