[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]ethyldisulfanyl]ethyl]carbamate

C59H48F4N6O5S2 — CID 137211057

IUPAC[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]ethyldisulfanyl]ethyl]carbamate
SMILESO=C(NCCSSCCNc1c(F)c(F)c(-c2c3nc(c(-c4cccc(O)c4)c4ccc([nH]4)c(-c4cccc(O)c4)c4nc(c(-c5cccc(O)c5)c5ccc2[nH]5)C=C4)C=C3)c(F)c1F)OCC1[C@H]2CCC#CCC[C@@H]12
InChIInChI=1S/C59H48F4N6O5S2/c60-54-53(55(61)57(63)58(56(54)62)64-24-26-75-76-27-25-65-59(73)74-31-40-38-14-3-1-2-4-15-39(38)40)52-47-22-20-45(68-47)50(33-9-6-12-36(71)29-33)43-18-16-41(66-43)49(32-8-5-11-35(70)28-32)42-17-19-44(67-42)51(46-21-23-48(52)69-46)34-10-7-13-37(72)30-34/h5-13,16-23,28-30,38-40,64,66,69-72H,3-4,14-15,24-27,31H2,(H,65,73)/b49-41-,49-42-,50-43-,50-45-,51-44-,51-46-,52-47+,52-48+/t38-,39+,40?
InChIKeyCOYNXFMGWHKFNF-HVRQFTHVSA-N
MW1061.20 g/mol
LogP13.96
Rot. Bonds14

About [(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]ethyldisulfanyl]ethyl]carbamate

[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]ethyldisulfanyl]ethyl]carbamate (PubChem CID 137211057) has the molecular formula C59H48F4N6O5S2 and a molecular weight of 1061.20 g/mol. Its IUPAC name is [(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]ethyldisulfanyl]ethyl]carbamate.

Molecular Properties

Compound Name[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]ethyldisulfanyl]ethyl]carbamate
PubChem CID137211057
Molecular FormulaC59H48F4N6O5S2
Molecular Weight1061.20 g/mol
Exact Mass1060.31
IUPAC Name[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]ethyldisulfanyl]ethyl]carbamate
SMILESO=C(NCCSSCCNc1c(F)c(F)c(-c2c3nc(c(-c4cccc(O)c4)c4ccc([nH]4)c(-c4cccc(O)c4)c4nc(c(-c5cccc(O)c5)c5ccc2[nH]5)C=C4)C=C3)c(F)c1F)OCC1[C@H]2CCC#CCC[C@@H]12
InChIInChI=1S/C59H48F4N6O5S2/c60-54-53(55(61)57(63)58(56(54)62)64-24-26-75-76-27-25-65-59(73)74-31-40-38-14-3-1-2-4-15-39(38)40)52-47-22-20-45(68-47)50(33-9-6-12-36(71)29-33)43-18-16-41(66-43)49(32-8-5-11-35(70)28-32)42-17-19-44(67-42)51(46-21-23-48(52)69-46)34-10-7-13-37(72)30-34/h5-13,16-23,28-30,38-40,64,66,69-72H,3-4,14-15,24-27,31H2,(H,65,73)/b49-41-,49-42-,50-43-,50-45-,51-44-,51-46-,52-47+,52-48+/t38-,39+,40?
InChIKeyCOYNXFMGWHKFNF-HVRQFTHVSA-N
XLogP13.96
TPSA168.41 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001061.20
LogP ≤ 513.96
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]ethyldisulfanyl]ethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]ethyldisulfanyl]ethyl]carbamate?
The IUPAC name of [(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]ethyldisulfanyl]ethyl]carbamate (CID 137211057) is [(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]ethyldisulfanyl]ethyl]carbamate.
What is the SMILES notation for [(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]ethyldisulfanyl]ethyl]carbamate?
The canonical SMILES for [(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]ethyldisulfanyl]ethyl]carbamate is O=C(NCCSSCCNc1c(F)c(F)c(-c2c3nc(c(-c4cccc(O)c4)c4ccc([nH]4)c(-c4cccc(O)c4)c4nc(c(-c5cccc(O)c5)c5ccc2[nH]5)C=C4)C=C3)c(F)c1F)OCC1[C@H]2CCC#CCC[C@@H]12.
What is the InChIKey of [(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]ethyldisulfanyl]ethyl]carbamate?
The InChIKey is COYNXFMGWHKFNF-HVRQFTHVSA-N. The full InChI is InChI=1S/C59H48F4N6O5S2/c60-54-53(55(61)57(63)58(56(54)62)64-24-26-75-76-27-25-65-59(73)74-31-40-38-14-3-1-2-4-15-39(38)40)52-47-22-20-45(68-47)50(33-9-6-12-36(71)29-33)43-18-16-41(66-43)49(32-8-5-11-35(70)28-32)42-17-19-44(67-42)51(46-21-23-48(52)69-46)34-10-7-13-37(72)30-34/h5-13,16-23,28-30,38-40,64,66,69-72H,3-4,14-15,24-27,31H2,(H,65,73)/b49-41-,49-42-,50-43-,50-45-,51-44-,51-46-,52-47+,52-48+/t38-,39+,40?.
What are the key properties of [(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]ethyldisulfanyl]ethyl]carbamate?
[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]ethyldisulfanyl]ethyl]carbamate has a molecular weight of 1061.20 g/mol, XLogP of 13.96, 14 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]ethyldisulfanyl]ethyl]carbamate is sourced from PubChem (CID 137211057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).