4-[[26-[4-[[bis(2-ethoxyethyl)amino]-hydroxymethyl]phenyl]sulfanyl-32-[4-[bis(2-ethoxyethyl)carbamoyl]phenyl]sulfanyl-14-phenylsulfanyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-5-yl]sulfanyl]-N,N-bis(2-ethoxyethyl)benzamide

C83H87N11O9S4 — CID 58836196

About 4-[[26-[4-[[bis(2-ethoxyethyl)amino]-hydroxymethyl]phenyl]sulfanyl-32-[4-[bis(2-ethoxyethyl)carbamoyl]phenyl]sulfanyl-14-phenylsulfanyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-5-yl]sulfanyl]-N,N-bis(2-ethoxyethyl)benzamide

4-[[26-[4-[[bis(2-ethoxyethyl)amino]-hydroxymethyl]phenyl]sulfanyl-32-[4-[bis(2-ethoxyethyl)carbamoyl]phenyl]sulfanyl-14-phenylsulfanyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-5-yl]sulfanyl]-N,N-bis(2-ethoxyethyl)benzamide (PubChem CID 58836196) has the molecular formula C83H87N11O9S4 and a molecular weight of 1510.94 g/mol. Its IUPAC name is 4-[[26-[4-[[bis(2-ethoxyethyl)amino]-hydroxymethyl]phenyl]sulfanyl-32-[4-[bis(2-ethoxyethyl)carbamoyl]phenyl]sulfanyl-14-phenylsulfanyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-5-yl]sulfanyl]-N,N-bis(2-ethoxyethyl)benzamide.

Molecular Properties

• Compound Name: 4-[[26-[4-[[bis(2-ethoxyethyl)amino]-hydroxymethyl]phenyl]sulfanyl-32-[4-[bis(2-ethoxyethyl)carbamoyl]phenyl]sulfanyl-14-phenylsulfanyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-5-yl]sulfanyl]-N,N-bis(2-ethoxyethyl)benzamide
• PubChem CID: 58836196
• Molecular Formula: C83H87N11O9S4
• Molecular Weight: 1510.94 g/mol
• Exact Mass: 1509.56
• IUPAC Name: 4-[[26-[4-[[bis(2-ethoxyethyl)amino]-hydroxymethyl]phenyl]sulfanyl-32-[4-[bis(2-ethoxyethyl)carbamoyl]phenyl]sulfanyl-14-phenylsulfanyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-5-yl]sulfanyl]-N,N-bis(2-ethoxyethyl)benzamide
• SMILES: CCOCCN(CCOCC)C(=O)c1ccc(Sc2cccc3c2-c2nc-3nc3[nH]c(nc4nc(nc5[nH]c(n2)c2cccc(Sc6ccc(C(=O)N(CCOCC)CCOCC)cc6)c52)-c2c(Sc5ccc(C(O)N(CCOCC)CCOCC)cc5)cccc2-4)c2cccc(Sc4ccccc4)c32)cc1
• InChI: InChI=1S/C83H87N11O9S4/c1-7-98-48-42-92(43-49-99-8-2)81(95)54-30-36-58(37-31-54)105-66-27-18-24-63-70(66)78-88-75(63)87-77-69-61(22-16-26-65(69)104-57-20-14-13-15-21-57)73(85-77)84-74-62-23-17-28-67(106-59-38-32-55(33-39-59)82(96)93(44-50-100-9-3)45-51-101-10-4)71(62)79(86-74)91-80-72-64(76(89-78)90-80)25-19-29-68(72)107-60-40-34-56(35-41-60)83(97)94(46-52-102-11-5)47-53-103-12-6/h13-41,82,96H,7-12,42-53H2,1-6H3,(H2,84,85,86,87,88,89,90,91)
• InChIKey: OACQRAFXYWTFNJ-UHFFFAOYSA-N
• XLogP: 16.87
• TPSA: 228.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 20
• Rotatable Bonds: 36
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1510.94
LogP ≤ 5	16.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[26-[4-[[bis(2-ethoxyethyl)amino]-hydroxymethyl]phenyl]sulfanyl-32-[4-[bis(2-ethoxyethyl)carbamoyl]phenyl]sulfanyl-14-phenylsulfanyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-5-yl]sulfanyl]-N,N-bis(2-ethoxyethyl)benzamide?

The IUPAC name of 4-[[26-[4-[[bis(2-ethoxyethyl)amino]-hydroxymethyl]phenyl]sulfanyl-32-[4-[bis(2-ethoxyethyl)carbamoyl]phenyl]sulfanyl-14-phenylsulfanyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-5-yl]sulfanyl]-N,N-bis(2-ethoxyethyl)benzamide (CID 58836196) is 4-[[26-[4-[[bis(2-ethoxyethyl)amino]-hydroxymethyl]phenyl]sulfanyl-32-[4-[bis(2-ethoxyethyl)carbamoyl]phenyl]sulfanyl-14-phenylsulfanyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-5-yl]sulfanyl]-N,N-bis(2-ethoxyethyl)benzamide.

What is the SMILES notation for 4-[[26-[4-[[bis(2-ethoxyethyl)amino]-hydroxymethyl]phenyl]sulfanyl-32-[4-[bis(2-ethoxyethyl)carbamoyl]phenyl]sulfanyl-14-phenylsulfanyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-5-yl]sulfanyl]-N,N-bis(2-ethoxyethyl)benzamide?

The canonical SMILES for 4-[[26-[4-[[bis(2-ethoxyethyl)amino]-hydroxymethyl]phenyl]sulfanyl-32-[4-[bis(2-ethoxyethyl)carbamoyl]phenyl]sulfanyl-14-phenylsulfanyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-5-yl]sulfanyl]-N,N-bis(2-ethoxyethyl)benzamide is CCOCCN(CCOCC)C(=O)c1ccc(Sc2cccc3c2-c2nc-3nc3[nH]c(nc4nc(nc5[nH]c(n2)c2cccc(Sc6ccc(C(=O)N(CCOCC)CCOCC)cc6)c52)-c2c(Sc5ccc(C(O)N(CCOCC)CCOCC)cc5)cccc2-4)c2cccc(Sc4ccccc4)c32)cc1.

What is the InChIKey of 4-[[26-[4-[[bis(2-ethoxyethyl)amino]-hydroxymethyl]phenyl]sulfanyl-32-[4-[bis(2-ethoxyethyl)carbamoyl]phenyl]sulfanyl-14-phenylsulfanyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-5-yl]sulfanyl]-N,N-bis(2-ethoxyethyl)benzamide?

The InChIKey is OACQRAFXYWTFNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C83H87N11O9S4/c1-7-98-48-42-92(43-49-99-8-2)81(95)54-30-36-58(37-31-54)105-66-27-18-24-63-70(66)78-88-75(63)87-77-69-61(22-16-26-65(69)104-57-20-14-13-15-21-57)73(85-77)84-74-62-23-17-28-67(106-59-38-32-55(33-39-59)82(96)93(44-50-100-9-3)45-51-101-10-4)71(62)79(86-74)91-80-72-64(76(89-78)90-80)25-19-29-68(72)107-60-40-34-56(35-41-60)83(97)94(46-52-102-11-5)47-53-103-12-6/h13-41,82,96H,7-12,42-53H2,1-6H3,(H2,84,85,86,87,88,89,90,91).

What are the key properties of 4-[[26-[4-[[bis(2-ethoxyethyl)amino]-hydroxymethyl]phenyl]sulfanyl-32-[4-[bis(2-ethoxyethyl)carbamoyl]phenyl]sulfanyl-14-phenylsulfanyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-5-yl]sulfanyl]-N,N-bis(2-ethoxyethyl)benzamide?

4-[[26-[4-[[bis(2-ethoxyethyl)amino]-hydroxymethyl]phenyl]sulfanyl-32-[4-[bis(2-ethoxyethyl)carbamoyl]phenyl]sulfanyl-14-phenylsulfanyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-5-yl]sulfanyl]-N,N-bis(2-ethoxyethyl)benzamide has a molecular weight of 1510.94 g/mol, XLogP of 16.87, 36 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[26-[4-[[bis(2-ethoxyethyl)amino]-hydroxymethyl]phenyl]sulfanyl-32-[4-[bis(2-ethoxyethyl)carbamoyl]phenyl]sulfanyl-14-phenylsulfanyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-5-yl]sulfanyl]-N,N-bis(2-ethoxyethyl)benzamide is sourced from PubChem (CID 58836196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).