4-[[8-[4-(diethylcarbamoyl)phenyl]sulfanyl-35-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]-26-phenylsulfanyl-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(37),2,4,6,8,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-17-yl]sulfanyl]-N,N-diethylbenzamide

C69H58N12O5S4 — CID 58957359

About 4-[[8-[4-(diethylcarbamoyl)phenyl]sulfanyl-35-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]-26-phenylsulfanyl-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(37),2,4,6,8,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-17-yl]sulfanyl]-N,N-diethylbenzamide

4-[[8-[4-(diethylcarbamoyl)phenyl]sulfanyl-35-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]-26-phenylsulfanyl-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(37),2,4,6,8,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-17-yl]sulfanyl]-N,N-diethylbenzamide (PubChem CID 58957359) has the molecular formula C69H58N12O5S4 and a molecular weight of 1263.57 g/mol. Its IUPAC name is 4-[[8-[4-(diethylcarbamoyl)phenyl]sulfanyl-35-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]-26-phenylsulfanyl-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(37),2,4,6,8,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-17-yl]sulfanyl]-N,N-diethylbenzamide.

Molecular Properties

• Compound Name: 4-[[8-[4-(diethylcarbamoyl)phenyl]sulfanyl-35-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]-26-phenylsulfanyl-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(37),2,4,6,8,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-17-yl]sulfanyl]-N,N-diethylbenzamide
• PubChem CID: 58957359
• Molecular Formula: C69H58N12O5S4
• Molecular Weight: 1263.57 g/mol
• Exact Mass: 1262.35
• IUPAC Name: 4-[[8-[4-(diethylcarbamoyl)phenyl]sulfanyl-35-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]-26-phenylsulfanyl-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(37),2,4,6,8,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-17-yl]sulfanyl]-N,N-diethylbenzamide
• SMILES: CCN(CC)C(=O)c1ccc(Sc2cccc3c2-c2nc-3nc3[nH]c(nc4nc(nc5[nH]c(n2)c2cccc(Sc6ccccc6)c52)-c2cccc(Oc5ccc(N6CCS(=O)(=O)CC6)cc5)c2-4)c2cncc(Sc4ccc(C(=O)N(CC)CC)cc4)c32)cc1
• InChI: InChI=1S/C69H58N12O5S4/c1-5-79(6-2)68(82)41-23-31-46(32-24-41)88-54-22-14-19-50-58(54)66-74-61-49-18-13-21-53(87-45-15-10-9-11-16-45)57(49)65(73-61)72-60-48-17-12-20-52(86-44-29-27-43(28-30-44)81-35-37-90(84,85)38-36-81)56(48)64(71-60)77-63-51-39-70-40-55(59(51)67(78-63)76-62(50)75-66)89-47-33-25-42(26-34-47)69(83)80(7-3)8-4/h9-34,39-40H,5-8,35-38H2,1-4H3,(H2,71,72,73,74,75,76,77,78)
• InChIKey: QUZHVLFNKJPERW-UHFFFAOYSA-N
• XLogP: 14.71
• TPSA: 209.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1263.57
LogP ≤ 5	14.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 4-[[8-[4-(diethylcarbamoyl)phenyl]sulfanyl-35-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]-26-phenylsulfanyl-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(37),2,4,6,8,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-17-yl]sulfanyl]-N,N-diethylbenzamide?

The IUPAC name of 4-[[8-[4-(diethylcarbamoyl)phenyl]sulfanyl-35-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]-26-phenylsulfanyl-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(37),2,4,6,8,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-17-yl]sulfanyl]-N,N-diethylbenzamide (CID 58957359) is 4-[[8-[4-(diethylcarbamoyl)phenyl]sulfanyl-35-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]-26-phenylsulfanyl-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(37),2,4,6,8,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-17-yl]sulfanyl]-N,N-diethylbenzamide.

What is the SMILES notation for 4-[[8-[4-(diethylcarbamoyl)phenyl]sulfanyl-35-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]-26-phenylsulfanyl-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(37),2,4,6,8,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-17-yl]sulfanyl]-N,N-diethylbenzamide?

The canonical SMILES for 4-[[8-[4-(diethylcarbamoyl)phenyl]sulfanyl-35-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]-26-phenylsulfanyl-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(37),2,4,6,8,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-17-yl]sulfanyl]-N,N-diethylbenzamide is CCN(CC)C(=O)c1ccc(Sc2cccc3c2-c2nc-3nc3[nH]c(nc4nc(nc5[nH]c(n2)c2cccc(Sc6ccccc6)c52)-c2cccc(Oc5ccc(N6CCS(=O)(=O)CC6)cc5)c2-4)c2cncc(Sc4ccc(C(=O)N(CC)CC)cc4)c32)cc1.

What is the InChIKey of 4-[[8-[4-(diethylcarbamoyl)phenyl]sulfanyl-35-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]-26-phenylsulfanyl-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(37),2,4,6,8,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-17-yl]sulfanyl]-N,N-diethylbenzamide?

The InChIKey is QUZHVLFNKJPERW-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H58N12O5S4/c1-5-79(6-2)68(82)41-23-31-46(32-24-41)88-54-22-14-19-50-58(54)66-74-61-49-18-13-21-53(87-45-15-10-9-11-16-45)57(49)65(73-61)72-60-48-17-12-20-52(86-44-29-27-43(28-30-44)81-35-37-90(84,85)38-36-81)56(48)64(71-60)77-63-51-39-70-40-55(59(51)67(78-63)76-62(50)75-66)89-47-33-25-42(26-34-47)69(83)80(7-3)8-4/h9-34,39-40H,5-8,35-38H2,1-4H3,(H2,71,72,73,74,75,76,77,78).

What are the key properties of 4-[[8-[4-(diethylcarbamoyl)phenyl]sulfanyl-35-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]-26-phenylsulfanyl-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(37),2,4,6,8,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-17-yl]sulfanyl]-N,N-diethylbenzamide?

4-[[8-[4-(diethylcarbamoyl)phenyl]sulfanyl-35-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]-26-phenylsulfanyl-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(37),2,4,6,8,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-17-yl]sulfanyl]-N,N-diethylbenzamide has a molecular weight of 1263.57 g/mol, XLogP of 14.71, 15 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[8-[4-(diethylcarbamoyl)phenyl]sulfanyl-35-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]-26-phenylsulfanyl-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(37),2,4,6,8,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-17-yl]sulfanyl]-N,N-diethylbenzamide is sourced from PubChem (CID 58957359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).