(21R,32R)-20,33-dibenzyl-21,32-diphenyl-2,5,8,23,30-pentaoxa-20,33-diazapentacyclo[33.8.0.09,18.012,17.036,41]tritetraconta-1(35),9(18),10,12,14,16,36,38,40,42-decaen-25,27-diyne

C62H58N2O5 — CID 135031138

IUPAC(21R,32R)-20,33-dibenzyl-21,32-diphenyl-2,5,8,23,30-pentaoxa-20,33-diazapentacyclo[33.8.0.09,18.012,17.036,41]tritetraconta-1(35),9(18),10,12,14,16,36,38,40,42-decaen-25,27-diyne
SMILESC1#CCOC[C@@H](c2ccccc2)N(Cc2ccccc2)Cc2c(ccc3ccccc23)OCCOCCOc2ccc3ccccc3c2CN(Cc2ccccc2)[C@H](c2ccccc2)COCC#C1
InChIInChI=1S/C62H58N2O5/c1-2-20-38-67-48-60(54-29-13-6-14-30-54)64(44-50-23-9-4-10-24-50)46-58-56-32-18-16-26-52(56)34-36-62(58)69-42-40-65-39-41-68-61-35-33-51-25-15-17-31-55(51)57(61)45-63(43-49-21-7-3-8-22-49)59(47-66-37-19-1)53-27-11-5-12-28-53/h3-18,21-36,59-60H,37-48H2/t59-,60-/m0/s1
InChIKeyYLPKNWFLOMGMTJ-WBLNBYGBSA-N
MW911.15 g/mol
LogP12.01
Rot. Bonds6

About (21R,32R)-20,33-dibenzyl-21,32-diphenyl-2,5,8,23,30-pentaoxa-20,33-diazapentacyclo[33.8.0.09,18.012,17.036,41]tritetraconta-1(35),9(18),10,12,14,16,36,38,40,42-decaen-25,27-diyne

(21R,32R)-20,33-dibenzyl-21,32-diphenyl-2,5,8,23,30-pentaoxa-20,33-diazapentacyclo[33.8.0.09,18.012,17.036,41]tritetraconta-1(35),9(18),10,12,14,16,36,38,40,42-decaen-25,27-diyne (PubChem CID 135031138) has the molecular formula C62H58N2O5 and a molecular weight of 911.15 g/mol. Its IUPAC name is (21R,32R)-20,33-dibenzyl-21,32-diphenyl-2,5,8,23,30-pentaoxa-20,33-diazapentacyclo[33.8.0.09,18.012,17.036,41]tritetraconta-1(35),9(18),10,12,14,16,36,38,40,42-decaen-25,27-diyne.

Molecular Properties

Compound Name(21R,32R)-20,33-dibenzyl-21,32-diphenyl-2,5,8,23,30-pentaoxa-20,33-diazapentacyclo[33.8.0.09,18.012,17.036,41]tritetraconta-1(35),9(18),10,12,14,16,36,38,40,42-decaen-25,27-diyne
PubChem CID135031138
Molecular FormulaC62H58N2O5
Molecular Weight911.15 g/mol
Exact Mass910.43
IUPAC Name(21R,32R)-20,33-dibenzyl-21,32-diphenyl-2,5,8,23,30-pentaoxa-20,33-diazapentacyclo[33.8.0.09,18.012,17.036,41]tritetraconta-1(35),9(18),10,12,14,16,36,38,40,42-decaen-25,27-diyne
SMILESC1#CCOC[C@@H](c2ccccc2)N(Cc2ccccc2)Cc2c(ccc3ccccc23)OCCOCCOc2ccc3ccccc3c2CN(Cc2ccccc2)[C@H](c2ccccc2)COCC#C1
InChIInChI=1S/C62H58N2O5/c1-2-20-38-67-48-60(54-29-13-6-14-30-54)64(44-50-23-9-4-10-24-50)46-58-56-32-18-16-26-52(56)34-36-62(58)69-42-40-65-39-41-68-61-35-33-51-25-15-17-31-55(51)57(61)45-63(43-49-21-7-3-8-22-49)59(47-66-37-19-1)53-27-11-5-12-28-53/h3-18,21-36,59-60H,37-48H2/t59-,60-/m0/s1
InChIKeyYLPKNWFLOMGMTJ-WBLNBYGBSA-N
XLogP12.01
TPSA52.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500911.15
LogP ≤ 512.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (21R,32R)-20,33-dibenzyl-21,32-diphenyl-2,5,8,23,30-pentaoxa-20,33-diazapentacyclo[33.8.0.09,18.012,17.036,41]tritetraconta-1(35),9(18),10,12,14,16,36,38,40,42-decaen-25,27-diyne with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (21R,32R)-20,33-dibenzyl-21,32-diphenyl-2,5,8,23,30-pentaoxa-20,33-diazapentacyclo[33.8.0.09,18.012,17.036,41]tritetraconta-1(35),9(18),10,12,14,16,36,38,40,42-decaen-25,27-diyne?
The IUPAC name of (21R,32R)-20,33-dibenzyl-21,32-diphenyl-2,5,8,23,30-pentaoxa-20,33-diazapentacyclo[33.8.0.09,18.012,17.036,41]tritetraconta-1(35),9(18),10,12,14,16,36,38,40,42-decaen-25,27-diyne (CID 135031138) is (21R,32R)-20,33-dibenzyl-21,32-diphenyl-2,5,8,23,30-pentaoxa-20,33-diazapentacyclo[33.8.0.09,18.012,17.036,41]tritetraconta-1(35),9(18),10,12,14,16,36,38,40,42-decaen-25,27-diyne.
What is the SMILES notation for (21R,32R)-20,33-dibenzyl-21,32-diphenyl-2,5,8,23,30-pentaoxa-20,33-diazapentacyclo[33.8.0.09,18.012,17.036,41]tritetraconta-1(35),9(18),10,12,14,16,36,38,40,42-decaen-25,27-diyne?
The canonical SMILES for (21R,32R)-20,33-dibenzyl-21,32-diphenyl-2,5,8,23,30-pentaoxa-20,33-diazapentacyclo[33.8.0.09,18.012,17.036,41]tritetraconta-1(35),9(18),10,12,14,16,36,38,40,42-decaen-25,27-diyne is C1#CCOC[C@@H](c2ccccc2)N(Cc2ccccc2)Cc2c(ccc3ccccc23)OCCOCCOc2ccc3ccccc3c2CN(Cc2ccccc2)[C@H](c2ccccc2)COCC#C1.
What is the InChIKey of (21R,32R)-20,33-dibenzyl-21,32-diphenyl-2,5,8,23,30-pentaoxa-20,33-diazapentacyclo[33.8.0.09,18.012,17.036,41]tritetraconta-1(35),9(18),10,12,14,16,36,38,40,42-decaen-25,27-diyne?
The InChIKey is YLPKNWFLOMGMTJ-WBLNBYGBSA-N. The full InChI is InChI=1S/C62H58N2O5/c1-2-20-38-67-48-60(54-29-13-6-14-30-54)64(44-50-23-9-4-10-24-50)46-58-56-32-18-16-26-52(56)34-36-62(58)69-42-40-65-39-41-68-61-35-33-51-25-15-17-31-55(51)57(61)45-63(43-49-21-7-3-8-22-49)59(47-66-37-19-1)53-27-11-5-12-28-53/h3-18,21-36,59-60H,37-48H2/t59-,60-/m0/s1.
What are the key properties of (21R,32R)-20,33-dibenzyl-21,32-diphenyl-2,5,8,23,30-pentaoxa-20,33-diazapentacyclo[33.8.0.09,18.012,17.036,41]tritetraconta-1(35),9(18),10,12,14,16,36,38,40,42-decaen-25,27-diyne?
(21R,32R)-20,33-dibenzyl-21,32-diphenyl-2,5,8,23,30-pentaoxa-20,33-diazapentacyclo[33.8.0.09,18.012,17.036,41]tritetraconta-1(35),9(18),10,12,14,16,36,38,40,42-decaen-25,27-diyne has a molecular weight of 911.15 g/mol, XLogP of 12.01, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (21R,32R)-20,33-dibenzyl-21,32-diphenyl-2,5,8,23,30-pentaoxa-20,33-diazapentacyclo[33.8.0.09,18.012,17.036,41]tritetraconta-1(35),9(18),10,12,14,16,36,38,40,42-decaen-25,27-diyne is sourced from PubChem (CID 135031138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).