(5R,29R)-6,28-dibenzyl-5,29-diphenyl-3,14,17,20,31-pentaoxa-36-thia-6,28-diazatetracyclo[31.2.1.08,13.021,26]hexatriaconta-1(35),8,10,12,21,23,25,33-octaene

C54H56N2O5S — CID 135031140

IUPAC(5R,29R)-6,28-dibenzyl-5,29-diphenyl-3,14,17,20,31-pentaoxa-36-thia-6,28-diazatetracyclo[31.2.1.08,13.021,26]hexatriaconta-1(35),8,10,12,21,23,25,33-octaene
SMILESc1ccc(CN2Cc3ccccc3OCCOCCOc3ccccc3CN(Cc3ccccc3)[C@H](c3ccccc3)COCc3ccc(s3)COC[C@H]2c2ccccc2)cc1
InChIInChI=1S/C54H56N2O5S/c1-5-17-43(18-6-1)35-55-37-47-25-13-15-27-53(47)60-33-31-57-32-34-61-54-28-16-14-26-48(54)38-56(36-44-19-7-2-8-20-44)52(46-23-11-4-12-24-46)42-59-40-50-30-29-49(62-50)39-58-41-51(55)45-21-9-3-10-22-45/h1-30,51-52H,31-42H2/t51-,52-/m0/s1
InChIKeyOCZVGVFCCRRTQH-XWQGWOARSA-N
MW845.12 g/mol
LogP11.46
Rot. Bonds6

About (5R,29R)-6,28-dibenzyl-5,29-diphenyl-3,14,17,20,31-pentaoxa-36-thia-6,28-diazatetracyclo[31.2.1.08,13.021,26]hexatriaconta-1(35),8,10,12,21,23,25,33-octaene

(5R,29R)-6,28-dibenzyl-5,29-diphenyl-3,14,17,20,31-pentaoxa-36-thia-6,28-diazatetracyclo[31.2.1.08,13.021,26]hexatriaconta-1(35),8,10,12,21,23,25,33-octaene (PubChem CID 135031140) has the molecular formula C54H56N2O5S and a molecular weight of 845.12 g/mol. Its IUPAC name is (5R,29R)-6,28-dibenzyl-5,29-diphenyl-3,14,17,20,31-pentaoxa-36-thia-6,28-diazatetracyclo[31.2.1.08,13.021,26]hexatriaconta-1(35),8,10,12,21,23,25,33-octaene.

Molecular Properties

Compound Name(5R,29R)-6,28-dibenzyl-5,29-diphenyl-3,14,17,20,31-pentaoxa-36-thia-6,28-diazatetracyclo[31.2.1.08,13.021,26]hexatriaconta-1(35),8,10,12,21,23,25,33-octaene
PubChem CID135031140
Molecular FormulaC54H56N2O5S
Molecular Weight845.12 g/mol
Exact Mass844.39
IUPAC Name(5R,29R)-6,28-dibenzyl-5,29-diphenyl-3,14,17,20,31-pentaoxa-36-thia-6,28-diazatetracyclo[31.2.1.08,13.021,26]hexatriaconta-1(35),8,10,12,21,23,25,33-octaene
SMILESc1ccc(CN2Cc3ccccc3OCCOCCOc3ccccc3CN(Cc3ccccc3)[C@H](c3ccccc3)COCc3ccc(s3)COC[C@H]2c2ccccc2)cc1
InChIInChI=1S/C54H56N2O5S/c1-5-17-43(18-6-1)35-55-37-47-25-13-15-27-53(47)60-33-31-57-32-34-61-54-28-16-14-26-48(54)38-56(36-44-19-7-2-8-20-44)52(46-23-11-4-12-24-46)42-59-40-50-30-29-49(62-50)39-58-41-51(55)45-21-9-3-10-22-45/h1-30,51-52H,31-42H2/t51-,52-/m0/s1
InChIKeyOCZVGVFCCRRTQH-XWQGWOARSA-N
XLogP11.46
TPSA52.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.12
LogP ≤ 511.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (5R,29R)-6,28-dibenzyl-5,29-diphenyl-3,14,17,20,31-pentaoxa-36-thia-6,28-diazatetracyclo[31.2.1.08,13.021,26]hexatriaconta-1(35),8,10,12,21,23,25,33-octaene with MolForge

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Related Compounds

9,12,28,31-Tetraoxa-46,49-dithia-1,20-diazaoctacyclo[18.18.18.03,8.013,18.022,27.032,37.040,45.050,55]hexapentaconta-3,5,7,13,15,17,22,24,26,32,34,36,40,42,44,50,52,54-octadecaene
CID 102242491
(14R,25R)-13,26-dibenzyl-14,25-diphenyl-2,5,16,23-tetraoxa-13,26-diazatricyclo[26.4.0.06,11]dotriaconta-1(32),6,8,10,28,30-hexaen-18,20-diyne
CID 135028764
(14S,25S)-13,26-dibenzyl-14,25-diphenyl-2,5,16,23-tetraoxa-13,26-diazatricyclo[26.4.0.06,11]dotriaconta-1(32),6,8,10,28,30-hexaen-18,20-diyne
CID 135028990
(5R,32R)-6,31-dibenzyl-5,32-diphenyl-3,14,17,20,23,34-hexaoxa-39-thia-6,31-diazatetracyclo[34.2.1.08,13.024,29]nonatriaconta-1(38),8,10,12,24,26,28,36-octaene
CID 135029202
(5S,26S)-6,25-dibenzyl-5,26-diphenyl-3,14,17,28-tetraoxa-33-thia-6,25-diazatetracyclo[28.2.1.08,13.018,23]tritriaconta-1(32),8,10,12,18,20,22,30-octaene
CID 135029217
(12R,23R)-11,24-dibenzyl-12,23-diphenyl-3,14,21,32-tetraoxa-39-thia-11,24-diazapentacyclo[32.3.1.116,19.04,9.026,31]nonatriaconta-1(38),4,6,8,16,18,26,28,30,34,36-undecaene
CID 135029349
(20R,31R)-19,32-dibenzyl-20,31-diphenyl-2,5,8,11,22,29-hexaoxa-19,32-diazatricyclo[32.4.0.012,17]octatriaconta-1(38),12,14,16,34,36-hexaen-24,26-diyne
CID 135031136
(17R,28R)-16,29-dibenzyl-17,28-diphenyl-2,5,8,19,26-pentaoxa-16,29-diazatricyclo[29.4.0.09,14]pentatriaconta-1(35),9,11,13,31,33-hexaen-21,23-diyne
CID 135031137
(5R,26R)-6,25-dibenzyl-5,26-diphenyl-3,14,17,28-tetraoxa-33-thia-6,25-diazatetracyclo[28.2.1.08,13.018,23]tritriaconta-1(32),8,10,12,18,20,22,30-octaene
CID 135031139
(5R,37R)-6,36-dibenzyl-5,37-diphenyl-3,18,21,24,39-pentaoxa-44-thia-6,36-diazahexacyclo[39.2.1.08,17.09,14.025,34.028,33]tetratetraconta-1(43),8(17),9,11,13,15,25(34),26,28,30,32,41-dodecaene
CID 135044514
N-benzyl-N-[(S)-(3-ethynylthiophen-2-yl)-phenylmethyl]-2-phenoxyethanamine
CID 178251538
1-[1-Adamantyl(thiophen-2-ylmethyl)amino]-3-(2-methylphenoxy)propan-2-ol
CID 3481939

Frequently Asked Questions

What is the IUPAC name of (5R,29R)-6,28-dibenzyl-5,29-diphenyl-3,14,17,20,31-pentaoxa-36-thia-6,28-diazatetracyclo[31.2.1.08,13.021,26]hexatriaconta-1(35),8,10,12,21,23,25,33-octaene?
The IUPAC name of (5R,29R)-6,28-dibenzyl-5,29-diphenyl-3,14,17,20,31-pentaoxa-36-thia-6,28-diazatetracyclo[31.2.1.08,13.021,26]hexatriaconta-1(35),8,10,12,21,23,25,33-octaene (CID 135031140) is (5R,29R)-6,28-dibenzyl-5,29-diphenyl-3,14,17,20,31-pentaoxa-36-thia-6,28-diazatetracyclo[31.2.1.08,13.021,26]hexatriaconta-1(35),8,10,12,21,23,25,33-octaene.
What is the SMILES notation for (5R,29R)-6,28-dibenzyl-5,29-diphenyl-3,14,17,20,31-pentaoxa-36-thia-6,28-diazatetracyclo[31.2.1.08,13.021,26]hexatriaconta-1(35),8,10,12,21,23,25,33-octaene?
The canonical SMILES for (5R,29R)-6,28-dibenzyl-5,29-diphenyl-3,14,17,20,31-pentaoxa-36-thia-6,28-diazatetracyclo[31.2.1.08,13.021,26]hexatriaconta-1(35),8,10,12,21,23,25,33-octaene is c1ccc(CN2Cc3ccccc3OCCOCCOc3ccccc3CN(Cc3ccccc3)[C@H](c3ccccc3)COCc3ccc(s3)COC[C@H]2c2ccccc2)cc1.
What is the InChIKey of (5R,29R)-6,28-dibenzyl-5,29-diphenyl-3,14,17,20,31-pentaoxa-36-thia-6,28-diazatetracyclo[31.2.1.08,13.021,26]hexatriaconta-1(35),8,10,12,21,23,25,33-octaene?
The InChIKey is OCZVGVFCCRRTQH-XWQGWOARSA-N. The full InChI is InChI=1S/C54H56N2O5S/c1-5-17-43(18-6-1)35-55-37-47-25-13-15-27-53(47)60-33-31-57-32-34-61-54-28-16-14-26-48(54)38-56(36-44-19-7-2-8-20-44)52(46-23-11-4-12-24-46)42-59-40-50-30-29-49(62-50)39-58-41-51(55)45-21-9-3-10-22-45/h1-30,51-52H,31-42H2/t51-,52-/m0/s1.
What are the key properties of (5R,29R)-6,28-dibenzyl-5,29-diphenyl-3,14,17,20,31-pentaoxa-36-thia-6,28-diazatetracyclo[31.2.1.08,13.021,26]hexatriaconta-1(35),8,10,12,21,23,25,33-octaene?
(5R,29R)-6,28-dibenzyl-5,29-diphenyl-3,14,17,20,31-pentaoxa-36-thia-6,28-diazatetracyclo[31.2.1.08,13.021,26]hexatriaconta-1(35),8,10,12,21,23,25,33-octaene has a molecular weight of 845.12 g/mol, XLogP of 11.46, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,29R)-6,28-dibenzyl-5,29-diphenyl-3,14,17,20,31-pentaoxa-36-thia-6,28-diazatetracyclo[31.2.1.08,13.021,26]hexatriaconta-1(35),8,10,12,21,23,25,33-octaene is sourced from PubChem (CID 135031140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).