4-[[23,32-bis[[4-(diethylcarbamoyl)phenyl]sulfanyl]-2,5,8,11,20,29,37,38,39,40-decazanonacyclo[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

C63H55N13O3S3 — CID 135996550

IUPAC4-[[23,32-bis[[4-(diethylcarbamoyl)phenyl]sulfanyl]-2,5,8,11,20,29,37,38,39,40-decazanonacyclo[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
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)c2nccnc32)cc1
InChIInChI=1S/C63H55N13O3S3/c1-7-74(8-2)61(77)36-22-28-39(29-23-36)80-45-19-13-16-42-48(45)56-66-53(42)67-57-49-44(18-15-20-46(49)81-40-30-24-37(25-31-40)62(78)75(9-3)10-4)55(70-57)71-59-51-52(65-35-34-64-51)60(73-59)72-58-50-43(54(68-56)69-58)17-14-21-47(50)82-41-32-26-38(27-33-41)63(79)76(11-5)12-6/h13-35H,7-12H2,1-6H3,(H2,66,67,68,69,70,71,72,73)
InChIKeyYDDHPCUYHJPPSJ-UHFFFAOYSA-N
MW1138.42 g/mol
LogP13.56
Rot. Bonds15

About 4-[[23,32-bis[[4-(diethylcarbamoyl)phenyl]sulfanyl]-2,5,8,11,20,29,37,38,39,40-decazanonacyclo[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

4-[[23,32-bis[[4-(diethylcarbamoyl)phenyl]sulfanyl]-2,5,8,11,20,29,37,38,39,40-decazanonacyclo[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 (PubChem CID 135996550) has the molecular formula C63H55N13O3S3 and a molecular weight of 1138.42 g/mol. Its IUPAC name is 4-[[23,32-bis[[4-(diethylcarbamoyl)phenyl]sulfanyl]-2,5,8,11,20,29,37,38,39,40-decazanonacyclo[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.

Molecular Properties

Compound Name4-[[23,32-bis[[4-(diethylcarbamoyl)phenyl]sulfanyl]-2,5,8,11,20,29,37,38,39,40-decazanonacyclo[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
PubChem CID135996550
Molecular FormulaC63H55N13O3S3
Molecular Weight1138.42 g/mol
Exact Mass1137.37
IUPAC Name4-[[23,32-bis[[4-(diethylcarbamoyl)phenyl]sulfanyl]-2,5,8,11,20,29,37,38,39,40-decazanonacyclo[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
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)c2nccnc32)cc1
InChIInChI=1S/C63H55N13O3S3/c1-7-74(8-2)61(77)36-22-28-39(29-23-36)80-45-19-13-16-42-48(45)56-66-53(42)67-57-49-44(18-15-20-46(49)81-40-30-24-37(25-31-40)62(78)75(9-3)10-4)55(70-57)71-59-51-52(65-35-34-64-51)60(73-59)72-58-50-43(54(68-56)69-58)17-14-21-47(50)82-41-32-26-38(27-33-41)63(79)76(11-5)12-6/h13-35H,7-12H2,1-6H3,(H2,66,67,68,69,70,71,72,73)
InChIKeyYDDHPCUYHJPPSJ-UHFFFAOYSA-N
XLogP13.56
TPSA195.63 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001138.42
LogP ≤ 513.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze 4-[[23,32-bis[[4-(diethylcarbamoyl)phenyl]sulfanyl]-2,5,8,11,20,29,37,38,39,40-decazanonacyclo[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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[[23,32-bis[[4-(diethylcarbamoyl)phenyl]sulfanyl]-2,5,8,11,20,29,37,38,39,40-decazanonacyclo[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?
The IUPAC name of 4-[[23,32-bis[[4-(diethylcarbamoyl)phenyl]sulfanyl]-2,5,8,11,20,29,37,38,39,40-decazanonacyclo[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 135996550) is 4-[[23,32-bis[[4-(diethylcarbamoyl)phenyl]sulfanyl]-2,5,8,11,20,29,37,38,39,40-decazanonacyclo[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.
What is the SMILES notation for 4-[[23,32-bis[[4-(diethylcarbamoyl)phenyl]sulfanyl]-2,5,8,11,20,29,37,38,39,40-decazanonacyclo[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?
The canonical SMILES for 4-[[23,32-bis[[4-(diethylcarbamoyl)phenyl]sulfanyl]-2,5,8,11,20,29,37,38,39,40-decazanonacyclo[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 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)c2nccnc32)cc1.
What is the InChIKey of 4-[[23,32-bis[[4-(diethylcarbamoyl)phenyl]sulfanyl]-2,5,8,11,20,29,37,38,39,40-decazanonacyclo[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?
The InChIKey is YDDHPCUYHJPPSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H55N13O3S3/c1-7-74(8-2)61(77)36-22-28-39(29-23-36)80-45-19-13-16-42-48(45)56-66-53(42)67-57-49-44(18-15-20-46(49)81-40-30-24-37(25-31-40)62(78)75(9-3)10-4)55(70-57)71-59-51-52(65-35-34-64-51)60(73-59)72-58-50-43(54(68-56)69-58)17-14-21-47(50)82-41-32-26-38(27-33-41)63(79)76(11-5)12-6/h13-35H,7-12H2,1-6H3,(H2,66,67,68,69,70,71,72,73).
What are the key properties of 4-[[23,32-bis[[4-(diethylcarbamoyl)phenyl]sulfanyl]-2,5,8,11,20,29,37,38,39,40-decazanonacyclo[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?
4-[[23,32-bis[[4-(diethylcarbamoyl)phenyl]sulfanyl]-2,5,8,11,20,29,37,38,39,40-decazanonacyclo[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 has a molecular weight of 1138.42 g/mol, XLogP of 13.56, 15 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[23,32-bis[[4-(diethylcarbamoyl)phenyl]sulfanyl]-2,5,8,11,20,29,37,38,39,40-decazanonacyclo[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 is sourced from PubChem (CID 135996550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).