N,N-diethyl-4-[[17,26,35-tris[[4-(diethylcarbamoyl)phenyl]sulfanyl]-2,6,11,15,20,24,29,33,37,38,39,40-dodecazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-8-yl]sulfanyl]benzamide

C72H66N16O4S4 — CID 58836198

IUPACN,N-diethyl-4-[[17,26,35-tris[[4-(diethylcarbamoyl)phenyl]sulfanyl]-2,6,11,15,20,24,29,33,37,38,39,40-dodecazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-8-yl]sulfanyl]benzamide
SMILESCCN(CC)C(=O)c1ccc(Sc2cncc3c2-c2nc-3nc3[nH]c(nc4nc(nc5[nH]c(n2)c2cncc(Sc6ccc(C(=O)N(CC)CC)cc6)c52)-c2cncc(Sc5ccc(C(=O)N(CC)CC)cc5)c2-4)c2cncc(Sc4ccc(C(=O)N(CC)CC)cc4)c32)cc1
InChIInChI=1S/C72H66N16O4S4/c1-9-85(10-2)69(89)41-17-25-45(26-18-41)93-53-37-73-33-49-57(53)65-77-61(49)82-66-59-51(35-75-39-55(59)95-47-29-21-43(22-30-47)71(91)87(13-5)14-6)63(79-66)84-68-60-52(36-76-40-56(60)96-48-31-23-44(24-32-48)72(92)88(15-7)16-8)64(80-68)83-67-58-50(62(78-67)81-65)34-74-38-54(58)94-46-27-19-42(20-28-46)70(90)86(11-3)12-4/h17-40H,9-16H2,1-8H3,(H2,77,78,79,80,81,82,83,84)
InChIKeyMLAGNULNFJNZAN-UHFFFAOYSA-N
MW1347.70 g/mol
LogP14.98
Rot. Bonds20

About N,N-diethyl-4-[[17,26,35-tris[[4-(diethylcarbamoyl)phenyl]sulfanyl]-2,6,11,15,20,24,29,33,37,38,39,40-dodecazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-8-yl]sulfanyl]benzamide

N,N-diethyl-4-[[17,26,35-tris[[4-(diethylcarbamoyl)phenyl]sulfanyl]-2,6,11,15,20,24,29,33,37,38,39,40-dodecazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-8-yl]sulfanyl]benzamide (PubChem CID 58836198) has the molecular formula C72H66N16O4S4 and a molecular weight of 1347.70 g/mol. Its IUPAC name is N,N-diethyl-4-[[17,26,35-tris[[4-(diethylcarbamoyl)phenyl]sulfanyl]-2,6,11,15,20,24,29,33,37,38,39,40-dodecazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-8-yl]sulfanyl]benzamide.

Molecular Properties

Compound NameN,N-diethyl-4-[[17,26,35-tris[[4-(diethylcarbamoyl)phenyl]sulfanyl]-2,6,11,15,20,24,29,33,37,38,39,40-dodecazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-8-yl]sulfanyl]benzamide
PubChem CID58836198
Molecular FormulaC72H66N16O4S4
Molecular Weight1347.70 g/mol
Exact Mass1346.43
IUPAC NameN,N-diethyl-4-[[17,26,35-tris[[4-(diethylcarbamoyl)phenyl]sulfanyl]-2,6,11,15,20,24,29,33,37,38,39,40-dodecazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-8-yl]sulfanyl]benzamide
SMILESCCN(CC)C(=O)c1ccc(Sc2cncc3c2-c2nc-3nc3[nH]c(nc4nc(nc5[nH]c(n2)c2cncc(Sc6ccc(C(=O)N(CC)CC)cc6)c52)-c2cncc(Sc5ccc(C(=O)N(CC)CC)cc5)c2-4)c2cncc(Sc4ccc(C(=O)N(CC)CC)cc4)c32)cc1
InChIInChI=1S/C72H66N16O4S4/c1-9-85(10-2)69(89)41-17-25-45(26-18-41)93-53-37-73-33-49-57(53)65-77-61(49)82-66-59-51(35-75-39-55(59)95-47-29-21-43(22-30-47)71(91)87(13-5)14-6)63(79-66)84-68-60-52(36-76-40-56(60)96-48-31-23-44(24-32-48)72(92)88(15-7)16-8)64(80-68)83-67-58-50(62(78-67)81-65)34-74-38-54(58)94-46-27-19-42(20-28-46)70(90)86(11-3)12-4/h17-40H,9-16H2,1-8H3,(H2,77,78,79,80,81,82,83,84)
InChIKeyMLAGNULNFJNZAN-UHFFFAOYSA-N
XLogP14.98
TPSA241.72 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds20
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001347.70
LogP ≤ 514.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Analyze N,N-diethyl-4-[[17,26,35-tris[[4-(diethylcarbamoyl)phenyl]sulfanyl]-2,6,11,15,20,24,29,33,37,38,39,40-dodecazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-8-yl]sulfanyl]benzamide with MolForge

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Related Compounds

copper N,N-diethyl-4-[[17,26,35-tris[[4-(diethylcarbamoyl)phenyl]sulfanyl]-2,6,11,15,20,24,29,33,37,39-decaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-8-yl]sulfanyl]benzamide
CID 58836197
N-[1-[7-(benzenesulfonyl)-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-2,3,4,5-tetradeuteriobenzamide;N,2,3,4,5,6-hexadeuterio-N-[2,2,3,3,4,5,5,6,6-nonadeuterio-1-[1,2,6-trideuterio-5-[3,5-dideuterio-1-(trideuteriomethyl)pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]benzamide
CID 89955713
1-benzothiophen-2-yl-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone;3-phenyl-1-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one
CID 160996187
3-ethyl-5-methyl-1H-pyrrolo[2,3-b]pyridine;5-methyl-3-methylsulfanyl-1H-pyrrolo[2,3-b]pyridine;5-methyl-3-methylsulfonyl-1H-pyrrolo[2,3-b]pyridine;1-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone
CID 161746714
4-[[26-[4-[bis(2-ethoxyethyl)carbamoyl]phenyl]sulfanyl-8,17-bis[(4-formylphenyl)sulfanyl]-2,6,11,20,29,37,38,39,40-nonazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4,6,8,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-35-yl]sulfanyl]-N,N-bis(2-ethoxyethyl)benzamide
CID 58836190
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
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
bis(N-(2-amino-1-phenylethyl)-4-pyridin-3-yl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide);dihydrochloride
CID 172871710

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[[17,26,35-tris[[4-(diethylcarbamoyl)phenyl]sulfanyl]-2,6,11,15,20,24,29,33,37,38,39,40-dodecazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-8-yl]sulfanyl]benzamide?
The IUPAC name of N,N-diethyl-4-[[17,26,35-tris[[4-(diethylcarbamoyl)phenyl]sulfanyl]-2,6,11,15,20,24,29,33,37,38,39,40-dodecazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-8-yl]sulfanyl]benzamide (CID 58836198) is N,N-diethyl-4-[[17,26,35-tris[[4-(diethylcarbamoyl)phenyl]sulfanyl]-2,6,11,15,20,24,29,33,37,38,39,40-dodecazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-8-yl]sulfanyl]benzamide.
What is the SMILES notation for N,N-diethyl-4-[[17,26,35-tris[[4-(diethylcarbamoyl)phenyl]sulfanyl]-2,6,11,15,20,24,29,33,37,38,39,40-dodecazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-8-yl]sulfanyl]benzamide?
The canonical SMILES for N,N-diethyl-4-[[17,26,35-tris[[4-(diethylcarbamoyl)phenyl]sulfanyl]-2,6,11,15,20,24,29,33,37,38,39,40-dodecazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-8-yl]sulfanyl]benzamide is CCN(CC)C(=O)c1ccc(Sc2cncc3c2-c2nc-3nc3[nH]c(nc4nc(nc5[nH]c(n2)c2cncc(Sc6ccc(C(=O)N(CC)CC)cc6)c52)-c2cncc(Sc5ccc(C(=O)N(CC)CC)cc5)c2-4)c2cncc(Sc4ccc(C(=O)N(CC)CC)cc4)c32)cc1.
What is the InChIKey of N,N-diethyl-4-[[17,26,35-tris[[4-(diethylcarbamoyl)phenyl]sulfanyl]-2,6,11,15,20,24,29,33,37,38,39,40-dodecazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-8-yl]sulfanyl]benzamide?
The InChIKey is MLAGNULNFJNZAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H66N16O4S4/c1-9-85(10-2)69(89)41-17-25-45(26-18-41)93-53-37-73-33-49-57(53)65-77-61(49)82-66-59-51(35-75-39-55(59)95-47-29-21-43(22-30-47)71(91)87(13-5)14-6)63(79-66)84-68-60-52(36-76-40-56(60)96-48-31-23-44(24-32-48)72(92)88(15-7)16-8)64(80-68)83-67-58-50(62(78-67)81-65)34-74-38-54(58)94-46-27-19-42(20-28-46)70(90)86(11-3)12-4/h17-40H,9-16H2,1-8H3,(H2,77,78,79,80,81,82,83,84).
What are the key properties of N,N-diethyl-4-[[17,26,35-tris[[4-(diethylcarbamoyl)phenyl]sulfanyl]-2,6,11,15,20,24,29,33,37,38,39,40-dodecazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-8-yl]sulfanyl]benzamide?
N,N-diethyl-4-[[17,26,35-tris[[4-(diethylcarbamoyl)phenyl]sulfanyl]-2,6,11,15,20,24,29,33,37,38,39,40-dodecazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-8-yl]sulfanyl]benzamide has a molecular weight of 1347.70 g/mol, XLogP of 14.98, 20 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[[17,26,35-tris[[4-(diethylcarbamoyl)phenyl]sulfanyl]-2,6,11,15,20,24,29,33,37,38,39,40-dodecazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-8-yl]sulfanyl]benzamide is sourced from PubChem (CID 58836198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).