4-[[17,35-bis[[4-(diethylcarbamoyl)phenyl]sulfanyl]-2,5,11,20,29,37,38,39,40-nonazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaen-26-yl]sulfanyl]-N,N-diethylbenzamide

C64H56N12O3S3 — CID 135996551

IUPAC4-[[17,35-bis[[4-(diethylcarbamoyl)phenyl]sulfanyl]-2,5,11,20,29,37,38,39,40-nonazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaen-26-yl]sulfanyl]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1ccc(Sc2cccc3c2-c2nc-3nc3[nH]c(nc4nc(nc5[nH]c(n2)c2cccc(Sc6ccc(C(=O)N(CC)CC)cc6)c52)-c2cccc(Sc5ccc(C(=O)N(CC)CC)cc5)c2-4)c2ncccc32)cc1
InChIInChI=1S/C64H56N12O3S3/c1-7-74(8-2)62(77)37-24-30-40(31-25-37)80-47-21-13-17-43-50(47)58-67-54(43)66-57-46-20-16-36-65-53(46)61(72-57)73-60-52-45(19-15-23-49(52)82-42-34-28-39(29-35-42)64(79)76(11-5)12-6)56(71-60)70-59-51-44(55(68-58)69-59)18-14-22-48(51)81-41-32-26-38(27-33-41)63(78)75(9-3)10-4/h13-36H,7-12H2,1-6H3,(H2,66,67,68,69,70,71,72,73)
InChIKeyPZNKYWFYCIVYBL-UHFFFAOYSA-N
MW1137.43 g/mol
LogP14.16
Rot. Bonds15

About 4-[[17,35-bis[[4-(diethylcarbamoyl)phenyl]sulfanyl]-2,5,11,20,29,37,38,39,40-nonazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaen-26-yl]sulfanyl]-N,N-diethylbenzamide

4-[[17,35-bis[[4-(diethylcarbamoyl)phenyl]sulfanyl]-2,5,11,20,29,37,38,39,40-nonazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaen-26-yl]sulfanyl]-N,N-diethylbenzamide (PubChem CID 135996551) has the molecular formula C64H56N12O3S3 and a molecular weight of 1137.43 g/mol. Its IUPAC name is 4-[[17,35-bis[[4-(diethylcarbamoyl)phenyl]sulfanyl]-2,5,11,20,29,37,38,39,40-nonazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaen-26-yl]sulfanyl]-N,N-diethylbenzamide.

Molecular Properties

Compound Name4-[[17,35-bis[[4-(diethylcarbamoyl)phenyl]sulfanyl]-2,5,11,20,29,37,38,39,40-nonazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaen-26-yl]sulfanyl]-N,N-diethylbenzamide
PubChem CID135996551
Molecular FormulaC64H56N12O3S3
Molecular Weight1137.43 g/mol
Exact Mass1136.38
IUPAC Name4-[[17,35-bis[[4-(diethylcarbamoyl)phenyl]sulfanyl]-2,5,11,20,29,37,38,39,40-nonazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaen-26-yl]sulfanyl]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1ccc(Sc2cccc3c2-c2nc-3nc3[nH]c(nc4nc(nc5[nH]c(n2)c2cccc(Sc6ccc(C(=O)N(CC)CC)cc6)c52)-c2cccc(Sc5ccc(C(=O)N(CC)CC)cc5)c2-4)c2ncccc32)cc1
InChIInChI=1S/C64H56N12O3S3/c1-7-74(8-2)62(77)37-24-30-40(31-25-37)80-47-21-13-17-43-50(47)58-67-54(43)66-57-46-20-16-36-65-53(46)61(72-57)73-60-52-45(19-15-23-49(52)82-42-34-28-39(29-35-42)64(79)76(11-5)12-6)56(71-60)70-59-51-44(55(68-58)69-59)18-14-22-48(51)81-41-32-26-38(27-33-41)63(78)75(9-3)10-4/h13-36H,7-12H2,1-6H3,(H2,66,67,68,69,70,71,72,73)
InChIKeyPZNKYWFYCIVYBL-UHFFFAOYSA-N
XLogP14.16
TPSA182.74 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001137.43
LogP ≤ 514.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze 4-[[17,35-bis[[4-(diethylcarbamoyl)phenyl]sulfanyl]-2,5,11,20,29,37,38,39,40-nonazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaen-26-yl]sulfanyl]-N,N-diethylbenzamide with MolForge

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Related Compounds

5-(1H-imidazo[4,5-b]pyridin-2-ylsulfamoyl)-4-[[2-(1H-imidazo[4,5-b]pyridin-2-ylsulfamoyl)-5-methyl-4-(phenylcarbamoyl)phenyl]disulfanyl]-2-methyl-N-phenyl-benzamide
CID 486166
copper 4-[[17,35-bis[[4-(diethylcarbamoyl)phenyl]sulfanyl]-2,5,11,20,29,37,39-heptaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaen-26-yl]sulfanyl]-N,N-diethylbenzamide
CID 58836191
copper 4-[[23,32-bis[[4-(diethylcarbamoyl)phenyl]sulfanyl]-2,5,8,11,20,29,37,39-octaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-14-yl]sulfanyl]-N,N-diethylbenzamide
CID 58836205
2-[2-(4-piperidin-3-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one
CID 71143551
5-(aminomethyl)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one
CID 71143561
6-iodo-2-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one
CID 71143567
4-(aminomethyl)-2-(2-(4-(isopropylsulfonyl)phenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl)isoindolin-1-one
CID 71143582
5-(3-aminopyrrolidin-1-yl)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one
CID 71143585
5-[3-(aminomethyl)pyrrolidin-1-yl]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one
CID 71143595
2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one
CID 71143601
6-(3-aminopyrrolidin-1-yl)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one
CID 71143630
7-(aminomethyl)-2-(2-(4-(isopropylsulfonyl)phenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl)isoindolin-1-one
CID 71143632

Frequently Asked Questions

What is the IUPAC name of 4-[[17,35-bis[[4-(diethylcarbamoyl)phenyl]sulfanyl]-2,5,11,20,29,37,38,39,40-nonazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaen-26-yl]sulfanyl]-N,N-diethylbenzamide?
The IUPAC name of 4-[[17,35-bis[[4-(diethylcarbamoyl)phenyl]sulfanyl]-2,5,11,20,29,37,38,39,40-nonazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaen-26-yl]sulfanyl]-N,N-diethylbenzamide (CID 135996551) is 4-[[17,35-bis[[4-(diethylcarbamoyl)phenyl]sulfanyl]-2,5,11,20,29,37,38,39,40-nonazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaen-26-yl]sulfanyl]-N,N-diethylbenzamide.
What is the SMILES notation for 4-[[17,35-bis[[4-(diethylcarbamoyl)phenyl]sulfanyl]-2,5,11,20,29,37,38,39,40-nonazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaen-26-yl]sulfanyl]-N,N-diethylbenzamide?
The canonical SMILES for 4-[[17,35-bis[[4-(diethylcarbamoyl)phenyl]sulfanyl]-2,5,11,20,29,37,38,39,40-nonazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaen-26-yl]sulfanyl]-N,N-diethylbenzamide is CCN(CC)C(=O)c1ccc(Sc2cccc3c2-c2nc-3nc3[nH]c(nc4nc(nc5[nH]c(n2)c2cccc(Sc6ccc(C(=O)N(CC)CC)cc6)c52)-c2cccc(Sc5ccc(C(=O)N(CC)CC)cc5)c2-4)c2ncccc32)cc1.
What is the InChIKey of 4-[[17,35-bis[[4-(diethylcarbamoyl)phenyl]sulfanyl]-2,5,11,20,29,37,38,39,40-nonazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaen-26-yl]sulfanyl]-N,N-diethylbenzamide?
The InChIKey is PZNKYWFYCIVYBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H56N12O3S3/c1-7-74(8-2)62(77)37-24-30-40(31-25-37)80-47-21-13-17-43-50(47)58-67-54(43)66-57-46-20-16-36-65-53(46)61(72-57)73-60-52-45(19-15-23-49(52)82-42-34-28-39(29-35-42)64(79)76(11-5)12-6)56(71-60)70-59-51-44(55(68-58)69-59)18-14-22-48(51)81-41-32-26-38(27-33-41)63(78)75(9-3)10-4/h13-36H,7-12H2,1-6H3,(H2,66,67,68,69,70,71,72,73).
What are the key properties of 4-[[17,35-bis[[4-(diethylcarbamoyl)phenyl]sulfanyl]-2,5,11,20,29,37,38,39,40-nonazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaen-26-yl]sulfanyl]-N,N-diethylbenzamide?
4-[[17,35-bis[[4-(diethylcarbamoyl)phenyl]sulfanyl]-2,5,11,20,29,37,38,39,40-nonazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaen-26-yl]sulfanyl]-N,N-diethylbenzamide has a molecular weight of 1137.43 g/mol, XLogP of 14.16, 15 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[17,35-bis[[4-(diethylcarbamoyl)phenyl]sulfanyl]-2,5,11,20,29,37,38,39,40-nonazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaen-26-yl]sulfanyl]-N,N-diethylbenzamide is sourced from PubChem (CID 135996551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).