dibenzyl 6,15-bis[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-10-oxa-3,7,14,18-tetrathia-5,16-diazapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,11-dicarboxylate

C53H46N4O9S4 — CID 174005335

IUPACdibenzyl 6,15-bis[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-10-oxa-3,7,14,18-tetrathia-5,16-diazapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,11-dicarboxylate
SMILESO=C1C(=Nc2nc3sc4c(c3s2)OC(C(=O)OCc2ccccc2)(C(=O)OCc2ccccc2)c2c-4sc3nc(N=C4C(=O)C5CC6CCCCC6CC5C4=O)sc23)C(=O)C2CC3CCCCC3CC12
InChIInChI=1S/C53H46N4O9S4/c58-38-31-19-27-15-7-8-16-28(27)20-32(31)39(59)36(38)54-51-56-47-44(69-51)35-43(67-47)45-42(66-53(35,49(62)64-23-25-11-3-1-4-12-25)50(63)65-24-26-13-5-2-6-14-26)46-48(68-45)57-52(70-46)55-37-40(60)33-21-29-17-9-10-18-30(29)22-34(33)41(37)61/h1-6,11-14,27-34H,7-10,15-24H2
InChIKeyQVGIULSTIKJTJN-UHFFFAOYSA-N
MW1011.24 g/mol
LogP10.88
Rot. Bonds8

About dibenzyl 6,15-bis[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-10-oxa-3,7,14,18-tetrathia-5,16-diazapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,11-dicarboxylate

dibenzyl 6,15-bis[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-10-oxa-3,7,14,18-tetrathia-5,16-diazapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,11-dicarboxylate (PubChem CID 174005335) has the molecular formula C53H46N4O9S4 and a molecular weight of 1011.24 g/mol. Its IUPAC name is dibenzyl 6,15-bis[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-10-oxa-3,7,14,18-tetrathia-5,16-diazapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,11-dicarboxylate.

Molecular Properties

Compound Namedibenzyl 6,15-bis[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-10-oxa-3,7,14,18-tetrathia-5,16-diazapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,11-dicarboxylate
PubChem CID174005335
Molecular FormulaC53H46N4O9S4
Molecular Weight1011.24 g/mol
Exact Mass1010.21
IUPAC Namedibenzyl 6,15-bis[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-10-oxa-3,7,14,18-tetrathia-5,16-diazapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,11-dicarboxylate
SMILESO=C1C(=Nc2nc3sc4c(c3s2)OC(C(=O)OCc2ccccc2)(C(=O)OCc2ccccc2)c2c-4sc3nc(N=C4C(=O)C5CC6CCCCC6CC5C4=O)sc23)C(=O)C2CC3CCCCC3CC12
InChIInChI=1S/C53H46N4O9S4/c58-38-31-19-27-15-7-8-16-28(27)20-32(31)39(59)36(38)54-51-56-47-44(69-51)35-43(67-47)45-42(66-53(35,49(62)64-23-25-11-3-1-4-12-25)50(63)65-24-26-13-5-2-6-14-26)46-48(68-45)57-52(70-46)55-37-40(60)33-21-29-17-9-10-18-30(29)22-34(33)41(37)61/h1-6,11-14,27-34H,7-10,15-24H2
InChIKeyQVGIULSTIKJTJN-UHFFFAOYSA-N
XLogP10.88
TPSA180.61 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds8
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001011.24
LogP ≤ 510.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze dibenzyl 6,15-bis[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-10-oxa-3,7,14,18-tetrathia-5,16-diazapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,11-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dibenzyl 6,15-bis[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-10-oxa-3,7,14,18-tetrathia-5,16-diazapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,11-dicarboxylate?
The IUPAC name of dibenzyl 6,15-bis[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-10-oxa-3,7,14,18-tetrathia-5,16-diazapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,11-dicarboxylate (CID 174005335) is dibenzyl 6,15-bis[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-10-oxa-3,7,14,18-tetrathia-5,16-diazapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,11-dicarboxylate.
What is the SMILES notation for dibenzyl 6,15-bis[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-10-oxa-3,7,14,18-tetrathia-5,16-diazapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,11-dicarboxylate?
The canonical SMILES for dibenzyl 6,15-bis[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-10-oxa-3,7,14,18-tetrathia-5,16-diazapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,11-dicarboxylate is O=C1C(=Nc2nc3sc4c(c3s2)OC(C(=O)OCc2ccccc2)(C(=O)OCc2ccccc2)c2c-4sc3nc(N=C4C(=O)C5CC6CCCCC6CC5C4=O)sc23)C(=O)C2CC3CCCCC3CC12.
What is the InChIKey of dibenzyl 6,15-bis[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-10-oxa-3,7,14,18-tetrathia-5,16-diazapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,11-dicarboxylate?
The InChIKey is QVGIULSTIKJTJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H46N4O9S4/c58-38-31-19-27-15-7-8-16-28(27)20-32(31)39(59)36(38)54-51-56-47-44(69-51)35-43(67-47)45-42(66-53(35,49(62)64-23-25-11-3-1-4-12-25)50(63)65-24-26-13-5-2-6-14-26)46-48(68-45)57-52(70-46)55-37-40(60)33-21-29-17-9-10-18-30(29)22-34(33)41(37)61/h1-6,11-14,27-34H,7-10,15-24H2.
What are the key properties of dibenzyl 6,15-bis[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-10-oxa-3,7,14,18-tetrathia-5,16-diazapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,11-dicarboxylate?
dibenzyl 6,15-bis[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-10-oxa-3,7,14,18-tetrathia-5,16-diazapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,11-dicarboxylate has a molecular weight of 1011.24 g/mol, XLogP of 10.88, 8 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 6,15-bis[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-10-oxa-3,7,14,18-tetrathia-5,16-diazapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,11-dicarboxylate is sourced from PubChem (CID 174005335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).