tetrabenzyl 6,16-bis[(5-cyano-4-methyl-2,6-dioxo-1-phenylmethoxycarbonyl-3-pyridinylidene)amino]-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaene-10,10,20,20-tetracarboxylate

C76H50N8O18S2 — CID 174005148

About tetrabenzyl 6,16-bis[(5-cyano-4-methyl-2,6-dioxo-1-phenylmethoxycarbonyl-3-pyridinylidene)amino]-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaene-10,10,20,20-tetracarboxylate

tetrabenzyl 6,16-bis[(5-cyano-4-methyl-2,6-dioxo-1-phenylmethoxycarbonyl-3-pyridinylidene)amino]-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaene-10,10,20,20-tetracarboxylate (PubChem CID 174005148) has the molecular formula C76H50N8O18S2 and a molecular weight of 1427.41 g/mol. Its IUPAC name is tetrabenzyl 6,16-bis[(5-cyano-4-methyl-2,6-dioxo-1-phenylmethoxycarbonyl-3-pyridinylidene)amino]-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaene-10,10,20,20-tetracarboxylate.

Molecular Properties

• Compound Name: tetrabenzyl 6,16-bis[(5-cyano-4-methyl-2,6-dioxo-1-phenylmethoxycarbonyl-3-pyridinylidene)amino]-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaene-10,10,20,20-tetracarboxylate
• PubChem CID: 174005148
• Molecular Formula: C76H50N8O18S2
• Molecular Weight: 1427.41 g/mol
• Exact Mass: 1426.27
• IUPAC Name: tetrabenzyl 6,16-bis[(5-cyano-4-methyl-2,6-dioxo-1-phenylmethoxycarbonyl-3-pyridinylidene)amino]-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaene-10,10,20,20-tetracarboxylate
• SMILES: CC1=C(C#N)C(=O)N(C(=O)OCc2ccccc2)C(=O)C1=Nc1nc2c(s1)-c1cc3c(cc1C(C(=O)OCc1ccccc1)(C(=O)OCc1ccccc1)O2)-c1sc(N=C2C(=O)N(C(=O)OCc4ccccc4)C(=O)C(C#N)=C2C)nc1OC3(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C76H50N8O18S2/c1-43-53(35-77)63(85)83(73(93)99-41-49-29-17-7-18-30-49)65(87)57(43)79-71-81-61-59(103-71)51-33-56-52(34-55(51)75(101-61,67(89)95-37-45-21-9-3-10-22-45)68(90)96-38-46-23-11-4-12-24-46)60-62(102-76(56,69(91)97-39-47-25-13-5-14-26-47)70(92)98-40-48-27-15-6-16-28-48)82-72(104-60)80-58-44(2)54(36-78)64(86)84(66(58)88)74(94)100-42-50-31-19-8-20-32-50/h3-34H,37-42H2,1-2H3
• InChIKey: JKZHJVYSSUEOCJ-UHFFFAOYSA-N
• XLogP: 11.32
• TPSA: 349.10 Ų
• H-Bond Acceptors: 26
• Rotatable Bonds: 18
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1427.41
LogP ≤ 5	11.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tetrabenzyl 6,16-bis[(5-cyano-4-methyl-2,6-dioxo-1-phenylmethoxycarbonyl-3-pyridinylidene)amino]-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaene-10,10,20,20-tetracarboxylate?

The IUPAC name of tetrabenzyl 6,16-bis[(5-cyano-4-methyl-2,6-dioxo-1-phenylmethoxycarbonyl-3-pyridinylidene)amino]-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaene-10,10,20,20-tetracarboxylate (CID 174005148) is tetrabenzyl 6,16-bis[(5-cyano-4-methyl-2,6-dioxo-1-phenylmethoxycarbonyl-3-pyridinylidene)amino]-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaene-10,10,20,20-tetracarboxylate.

What is the SMILES notation for tetrabenzyl 6,16-bis[(5-cyano-4-methyl-2,6-dioxo-1-phenylmethoxycarbonyl-3-pyridinylidene)amino]-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaene-10,10,20,20-tetracarboxylate?

The canonical SMILES for tetrabenzyl 6,16-bis[(5-cyano-4-methyl-2,6-dioxo-1-phenylmethoxycarbonyl-3-pyridinylidene)amino]-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaene-10,10,20,20-tetracarboxylate is CC1=C(C#N)C(=O)N(C(=O)OCc2ccccc2)C(=O)C1=Nc1nc2c(s1)-c1cc3c(cc1C(C(=O)OCc1ccccc1)(C(=O)OCc1ccccc1)O2)-c1sc(N=C2C(=O)N(C(=O)OCc4ccccc4)C(=O)C(C#N)=C2C)nc1OC3(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1.

What is the InChIKey of tetrabenzyl 6,16-bis[(5-cyano-4-methyl-2,6-dioxo-1-phenylmethoxycarbonyl-3-pyridinylidene)amino]-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaene-10,10,20,20-tetracarboxylate?

The InChIKey is JKZHJVYSSUEOCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H50N8O18S2/c1-43-53(35-77)63(85)83(73(93)99-41-49-29-17-7-18-30-49)65(87)57(43)79-71-81-61-59(103-71)51-33-56-52(34-55(51)75(101-61,67(89)95-37-45-21-9-3-10-22-45)68(90)96-38-46-23-11-4-12-24-46)60-62(102-76(56,69(91)97-39-47-25-13-5-14-26-47)70(92)98-40-48-27-15-6-16-28-48)82-72(104-60)80-58-44(2)54(36-78)64(86)84(66(58)88)74(94)100-42-50-31-19-8-20-32-50/h3-34H,37-42H2,1-2H3.

What are the key properties of tetrabenzyl 6,16-bis[(5-cyano-4-methyl-2,6-dioxo-1-phenylmethoxycarbonyl-3-pyridinylidene)amino]-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaene-10,10,20,20-tetracarboxylate?

tetrabenzyl 6,16-bis[(5-cyano-4-methyl-2,6-dioxo-1-phenylmethoxycarbonyl-3-pyridinylidene)amino]-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaene-10,10,20,20-tetracarboxylate has a molecular weight of 1427.41 g/mol, XLogP of 11.32, 18 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for tetrabenzyl 6,16-bis[(5-cyano-4-methyl-2,6-dioxo-1-phenylmethoxycarbonyl-3-pyridinylidene)amino]-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaene-10,10,20,20-tetracarboxylate is sourced from PubChem (CID 174005148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).