N-[2-[[19,25,31,36-tetratert-butyl-41-[2-(naphthalene-1-carbonylamino)ethoxy]-3,6,9,12,15-pentaoxa-22,28,33,39-tetrathiahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1(32),2(29),16(21),17,19,23(41),24,26,30,34,36,38(40)-dodecaen-40-yl]oxy]ethyl]naphthalene-1-carboxamide

C74H84N2O9S4 — CID 56837530

About N-[2-[[19,25,31,36-tetratert-butyl-41-[2-(naphthalene-1-carbonylamino)ethoxy]-3,6,9,12,15-pentaoxa-22,28,33,39-tetrathiahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1(32),2(29),16(21),17,19,23(41),24,26,30,34,36,38(40)-dodecaen-40-yl]oxy]ethyl]naphthalene-1-carboxamide

N-[2-[[19,25,31,36-tetratert-butyl-41-[2-(naphthalene-1-carbonylamino)ethoxy]-3,6,9,12,15-pentaoxa-22,28,33,39-tetrathiahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1(32),2(29),16(21),17,19,23(41),24,26,30,34,36,38(40)-dodecaen-40-yl]oxy]ethyl]naphthalene-1-carboxamide (PubChem CID 56837530) has the molecular formula C74H84N2O9S4 and a molecular weight of 1273.76 g/mol. Its IUPAC name is N-[2-[[19,25,31,36-tetratert-butyl-41-[2-(naphthalene-1-carbonylamino)ethoxy]-3,6,9,12,15-pentaoxa-22,28,33,39-tetrathiahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1(32),2(29),16(21),17,19,23(41),24,26,30,34,36,38(40)-dodecaen-40-yl]oxy]ethyl]naphthalene-1-carboxamide.

Molecular Properties

• Compound Name: N-[2-[[19,25,31,36-tetratert-butyl-41-[2-(naphthalene-1-carbonylamino)ethoxy]-3,6,9,12,15-pentaoxa-22,28,33,39-tetrathiahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1(32),2(29),16(21),17,19,23(41),24,26,30,34,36,38(40)-dodecaen-40-yl]oxy]ethyl]naphthalene-1-carboxamide
• PubChem CID: 56837530
• Molecular Formula: C74H84N2O9S4
• Molecular Weight: 1273.76 g/mol
• Exact Mass: 1272.51
• IUPAC Name: N-[2-[[19,25,31,36-tetratert-butyl-41-[2-(naphthalene-1-carbonylamino)ethoxy]-3,6,9,12,15-pentaoxa-22,28,33,39-tetrathiahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1(32),2(29),16(21),17,19,23(41),24,26,30,34,36,38(40)-dodecaen-40-yl]oxy]ethyl]naphthalene-1-carboxamide
• SMILES: CC(C)(C)c1cc2c(OCCNC(=O)c3cccc4ccccc34)c(c1)Sc1cc(C(C)(C)C)cc3c1OCCOCCOCCOCCOc1c(cc(C(C)(C)C)cc1Sc1cc(C(C)(C)C)cc(c1OCCNC(=O)c1cccc4ccccc14)S3)S2
• InChI: InChI=1S/C74H84N2O9S4/c1-71(2,3)49-39-57-65(82-29-27-75-69(77)55-25-17-21-47-19-13-15-23-53(47)55)58(40-49)87-62-44-52(74(10,11)12)46-64-68(62)85-38-36-81-34-32-79-31-33-80-35-37-84-67-61(86-57)43-51(73(7,8)9)45-63(67)88-59-41-50(72(4,5)6)42-60(89-64)66(59)83-30-28-76-70(78)56-26-18-22-48-20-14-16-24-54(48)56/h13-26,39-46H,27-38H2,1-12H3,(H,75,77)(H,76,78)
• InChIKey: WOWHMTANDIZJPM-UHFFFAOYSA-N
• XLogP: 17.54
• TPSA: 122.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1273.76
LogP ≤ 5	17.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[[19,25,31,36-tetratert-butyl-41-[2-(naphthalene-1-carbonylamino)ethoxy]-3,6,9,12,15-pentaoxa-22,28,33,39-tetrathiahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1(32),2(29),16(21),17,19,23(41),24,26,30,34,36,38(40)-dodecaen-40-yl]oxy]ethyl]naphthalene-1-carboxamide?

The IUPAC name of N-[2-[[19,25,31,36-tetratert-butyl-41-[2-(naphthalene-1-carbonylamino)ethoxy]-3,6,9,12,15-pentaoxa-22,28,33,39-tetrathiahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1(32),2(29),16(21),17,19,23(41),24,26,30,34,36,38(40)-dodecaen-40-yl]oxy]ethyl]naphthalene-1-carboxamide (CID 56837530) is N-[2-[[19,25,31,36-tetratert-butyl-41-[2-(naphthalene-1-carbonylamino)ethoxy]-3,6,9,12,15-pentaoxa-22,28,33,39-tetrathiahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1(32),2(29),16(21),17,19,23(41),24,26,30,34,36,38(40)-dodecaen-40-yl]oxy]ethyl]naphthalene-1-carboxamide.

What is the SMILES notation for N-[2-[[19,25,31,36-tetratert-butyl-41-[2-(naphthalene-1-carbonylamino)ethoxy]-3,6,9,12,15-pentaoxa-22,28,33,39-tetrathiahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1(32),2(29),16(21),17,19,23(41),24,26,30,34,36,38(40)-dodecaen-40-yl]oxy]ethyl]naphthalene-1-carboxamide?

The canonical SMILES for N-[2-[[19,25,31,36-tetratert-butyl-41-[2-(naphthalene-1-carbonylamino)ethoxy]-3,6,9,12,15-pentaoxa-22,28,33,39-tetrathiahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1(32),2(29),16(21),17,19,23(41),24,26,30,34,36,38(40)-dodecaen-40-yl]oxy]ethyl]naphthalene-1-carboxamide is CC(C)(C)c1cc2c(OCCNC(=O)c3cccc4ccccc34)c(c1)Sc1cc(C(C)(C)C)cc3c1OCCOCCOCCOCCOc1c(cc(C(C)(C)C)cc1Sc1cc(C(C)(C)C)cc(c1OCCNC(=O)c1cccc4ccccc14)S3)S2.

What is the InChIKey of N-[2-[[19,25,31,36-tetratert-butyl-41-[2-(naphthalene-1-carbonylamino)ethoxy]-3,6,9,12,15-pentaoxa-22,28,33,39-tetrathiahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1(32),2(29),16(21),17,19,23(41),24,26,30,34,36,38(40)-dodecaen-40-yl]oxy]ethyl]naphthalene-1-carboxamide?

The InChIKey is WOWHMTANDIZJPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H84N2O9S4/c1-71(2,3)49-39-57-65(82-29-27-75-69(77)55-25-17-21-47-19-13-15-23-53(47)55)58(40-49)87-62-44-52(74(10,11)12)46-64-68(62)85-38-36-81-34-32-79-31-33-80-35-37-84-67-61(86-57)43-51(73(7,8)9)45-63(67)88-59-41-50(72(4,5)6)42-60(89-64)66(59)83-30-28-76-70(78)56-26-18-22-48-20-14-16-24-54(48)56/h13-26,39-46H,27-38H2,1-12H3,(H,75,77)(H,76,78).

What are the key properties of N-[2-[[19,25,31,36-tetratert-butyl-41-[2-(naphthalene-1-carbonylamino)ethoxy]-3,6,9,12,15-pentaoxa-22,28,33,39-tetrathiahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1(32),2(29),16(21),17,19,23(41),24,26,30,34,36,38(40)-dodecaen-40-yl]oxy]ethyl]naphthalene-1-carboxamide?

N-[2-[[19,25,31,36-tetratert-butyl-41-[2-(naphthalene-1-carbonylamino)ethoxy]-3,6,9,12,15-pentaoxa-22,28,33,39-tetrathiahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1(32),2(29),16(21),17,19,23(41),24,26,30,34,36,38(40)-dodecaen-40-yl]oxy]ethyl]naphthalene-1-carboxamide has a molecular weight of 1273.76 g/mol, XLogP of 17.54, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[19,25,31,36-tetratert-butyl-41-[2-(naphthalene-1-carbonylamino)ethoxy]-3,6,9,12,15-pentaoxa-22,28,33,39-tetrathiahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1(32),2(29),16(21),17,19,23(41),24,26,30,34,36,38(40)-dodecaen-40-yl]oxy]ethyl]naphthalene-1-carboxamide is sourced from PubChem (CID 56837530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).