4-[[7-[2-[(4-benzylsulfanyl-4-oxobutanoyl)amino]ethyl]-18-[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-14,22,26-tris(4-sulfophenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-11-yl]oxy]benzenesulfonic acid

C73H57N3O22S5 — CID 89189802

IUPAC4-[[7-[2-[(4-benzylsulfanyl-4-oxobutanoyl)amino]ethyl]-18-[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-14,22,26-tris(4-sulfophenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-11-yl]oxy]benzenesulfonic acid
SMILESCC(C)c1cccc(C(C)C)c1N1C(=O)c2cc(Oc3ccc(S(=O)(=O)O)cc3)c3c4c(Oc5ccc(S(=O)(=O)O)cc5)cc5c6c(cc(Oc7ccc(S(=O)(=O)O)cc7)c(c7c(Oc8ccc(S(=O)(=O)O)cc8)cc(c2c37)C1=O)c64)C(=O)N(CCNC(=O)CCC(=O)SCc1ccccc1)C5=O
InChIInChI=1S/C73H57N3O22S5/c1-38(2)49-11-8-12-50(39(3)4)69(49)76-72(81)53-35-57(97-43-17-25-47(26-18-43)102(89,90)91)65-63-55(95-41-13-21-45(22-14-41)100(83,84)85)33-51-61-52(71(80)75(70(51)79)32-31-74-59(77)29-30-60(78)99-37-40-9-6-5-7-10-40)34-56(96-42-15-23-46(24-16-42)101(86,87)88)64(67(61)63)66-58(36-54(73(76)82)62(53)68(65)66)98-44-19-27-48(28-20-44)103(92,93)94/h5-28,33-36,38-39H,29-32,37H2,1-4H3,(H,74,77)(H,83,84,85)(H,86,87,88)(H,89,90,91)(H,92,93,94)
InChIKeyOGGRNWBJZCCELU-UHFFFAOYSA-N
MW1488.59 g/mol
LogP13.89
Rot. Bonds23

About 4-[[7-[2-[(4-benzylsulfanyl-4-oxobutanoyl)amino]ethyl]-18-[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-14,22,26-tris(4-sulfophenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-11-yl]oxy]benzenesulfonic acid

4-[[7-[2-[(4-benzylsulfanyl-4-oxobutanoyl)amino]ethyl]-18-[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-14,22,26-tris(4-sulfophenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-11-yl]oxy]benzenesulfonic acid (PubChem CID 89189802) has the molecular formula C73H57N3O22S5 and a molecular weight of 1488.59 g/mol. Its IUPAC name is 4-[[7-[2-[(4-benzylsulfanyl-4-oxobutanoyl)amino]ethyl]-18-[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-14,22,26-tris(4-sulfophenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-11-yl]oxy]benzenesulfonic acid.

Molecular Properties

Compound Name4-[[7-[2-[(4-benzylsulfanyl-4-oxobutanoyl)amino]ethyl]-18-[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-14,22,26-tris(4-sulfophenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-11-yl]oxy]benzenesulfonic acid
PubChem CID89189802
Molecular FormulaC73H57N3O22S5
Molecular Weight1488.59 g/mol
Exact Mass1487.20
IUPAC Name4-[[7-[2-[(4-benzylsulfanyl-4-oxobutanoyl)amino]ethyl]-18-[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-14,22,26-tris(4-sulfophenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-11-yl]oxy]benzenesulfonic acid
SMILESCC(C)c1cccc(C(C)C)c1N1C(=O)c2cc(Oc3ccc(S(=O)(=O)O)cc3)c3c4c(Oc5ccc(S(=O)(=O)O)cc5)cc5c6c(cc(Oc7ccc(S(=O)(=O)O)cc7)c(c7c(Oc8ccc(S(=O)(=O)O)cc8)cc(c2c37)C1=O)c64)C(=O)N(CCNC(=O)CCC(=O)SCc1ccccc1)C5=O
InChIInChI=1S/C73H57N3O22S5/c1-38(2)49-11-8-12-50(39(3)4)69(49)76-72(81)53-35-57(97-43-17-25-47(26-18-43)102(89,90)91)65-63-55(95-41-13-21-45(22-14-41)100(83,84)85)33-51-61-52(71(80)75(70(51)79)32-31-74-59(77)29-30-60(78)99-37-40-9-6-5-7-10-40)34-56(96-42-15-23-46(24-16-42)101(86,87)88)64(67(61)63)66-58(36-54(73(76)82)62(53)68(65)66)98-44-19-27-48(28-20-44)103(92,93)94/h5-28,33-36,38-39H,29-32,37H2,1-4H3,(H,74,77)(H,83,84,85)(H,86,87,88)(H,89,90,91)(H,92,93,94)
InChIKeyOGGRNWBJZCCELU-UHFFFAOYSA-N
XLogP13.89
TPSA375.33 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds23
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001488.59
LogP ≤ 513.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze 4-[[7-[2-[(4-benzylsulfanyl-4-oxobutanoyl)amino]ethyl]-18-[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-14,22,26-tris(4-sulfophenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-11-yl]oxy]benzenesulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[7-[2-[(4-benzylsulfanyl-4-oxobutanoyl)amino]ethyl]-18-[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-14,22,26-tris(4-sulfophenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-11-yl]oxy]benzenesulfonic acid?
The IUPAC name of 4-[[7-[2-[(4-benzylsulfanyl-4-oxobutanoyl)amino]ethyl]-18-[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-14,22,26-tris(4-sulfophenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-11-yl]oxy]benzenesulfonic acid (CID 89189802) is 4-[[7-[2-[(4-benzylsulfanyl-4-oxobutanoyl)amino]ethyl]-18-[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-14,22,26-tris(4-sulfophenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-11-yl]oxy]benzenesulfonic acid.
What is the SMILES notation for 4-[[7-[2-[(4-benzylsulfanyl-4-oxobutanoyl)amino]ethyl]-18-[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-14,22,26-tris(4-sulfophenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-11-yl]oxy]benzenesulfonic acid?
The canonical SMILES for 4-[[7-[2-[(4-benzylsulfanyl-4-oxobutanoyl)amino]ethyl]-18-[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-14,22,26-tris(4-sulfophenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-11-yl]oxy]benzenesulfonic acid is CC(C)c1cccc(C(C)C)c1N1C(=O)c2cc(Oc3ccc(S(=O)(=O)O)cc3)c3c4c(Oc5ccc(S(=O)(=O)O)cc5)cc5c6c(cc(Oc7ccc(S(=O)(=O)O)cc7)c(c7c(Oc8ccc(S(=O)(=O)O)cc8)cc(c2c37)C1=O)c64)C(=O)N(CCNC(=O)CCC(=O)SCc1ccccc1)C5=O.
What is the InChIKey of 4-[[7-[2-[(4-benzylsulfanyl-4-oxobutanoyl)amino]ethyl]-18-[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-14,22,26-tris(4-sulfophenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-11-yl]oxy]benzenesulfonic acid?
The InChIKey is OGGRNWBJZCCELU-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H57N3O22S5/c1-38(2)49-11-8-12-50(39(3)4)69(49)76-72(81)53-35-57(97-43-17-25-47(26-18-43)102(89,90)91)65-63-55(95-41-13-21-45(22-14-41)100(83,84)85)33-51-61-52(71(80)75(70(51)79)32-31-74-59(77)29-30-60(78)99-37-40-9-6-5-7-10-40)34-56(96-42-15-23-46(24-16-42)101(86,87)88)64(67(61)63)66-58(36-54(73(76)82)62(53)68(65)66)98-44-19-27-48(28-20-44)103(92,93)94/h5-28,33-36,38-39H,29-32,37H2,1-4H3,(H,74,77)(H,83,84,85)(H,86,87,88)(H,89,90,91)(H,92,93,94).
What are the key properties of 4-[[7-[2-[(4-benzylsulfanyl-4-oxobutanoyl)amino]ethyl]-18-[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-14,22,26-tris(4-sulfophenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-11-yl]oxy]benzenesulfonic acid?
4-[[7-[2-[(4-benzylsulfanyl-4-oxobutanoyl)amino]ethyl]-18-[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-14,22,26-tris(4-sulfophenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-11-yl]oxy]benzenesulfonic acid has a molecular weight of 1488.59 g/mol, XLogP of 13.89, 23 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-[2-[(4-benzylsulfanyl-4-oxobutanoyl)amino]ethyl]-18-[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-14,22,26-tris(4-sulfophenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-11-yl]oxy]benzenesulfonic acid is sourced from PubChem (CID 89189802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).