N-(3-aminopropyl)-2-[[62-[2-(3-aminopropylamino)-2-oxoethoxy]-16,22,28,45,51,57-hexatert-butyl-3,6,9,12,32,35,38,41-octaoxanonacyclo[28.28.1.114,43.120,24.149,53.02,55.013,18.026,31.042,47]dohexaconta-1,13,15,17,20(62),21,23,26,28,30,42,44,46,49(60),50,52,55,57-octadecaen-60-yl]oxy]acetamide

C88H124N4O12 — CID 102454836

About N-(3-aminopropyl)-2-[[62-[2-(3-aminopropylamino)-2-oxoethoxy]-16,22,28,45,51,57-hexatert-butyl-3,6,9,12,32,35,38,41-octaoxanonacyclo[28.28.1.114,43.120,24.149,53.02,55.013,18.026,31.042,47]dohexaconta-1,13,15,17,20(62),21,23,26,28,30,42,44,46,49(60),50,52,55,57-octadecaen-60-yl]oxy]acetamide

N-(3-aminopropyl)-2-[[62-[2-(3-aminopropylamino)-2-oxoethoxy]-16,22,28,45,51,57-hexatert-butyl-3,6,9,12,32,35,38,41-octaoxanonacyclo[28.28.1.114,43.120,24.149,53.02,55.013,18.026,31.042,47]dohexaconta-1,13,15,17,20(62),21,23,26,28,30,42,44,46,49(60),50,52,55,57-octadecaen-60-yl]oxy]acetamide (PubChem CID 102454836) has the molecular formula C88H124N4O12 and a molecular weight of 1429.98 g/mol. Its IUPAC name is N-(3-aminopropyl)-2-[[62-[2-(3-aminopropylamino)-2-oxoethoxy]-16,22,28,45,51,57-hexatert-butyl-3,6,9,12,32,35,38,41-octaoxanonacyclo[28.28.1.114,43.120,24.149,53.02,55.013,18.026,31.042,47]dohexaconta-1,13,15,17,20(62),21,23,26,28,30,42,44,46,49(60),50,52,55,57-octadecaen-60-yl]oxy]acetamide.

Molecular Properties

• Compound Name: N-(3-aminopropyl)-2-[[62-[2-(3-aminopropylamino)-2-oxoethoxy]-16,22,28,45,51,57-hexatert-butyl-3,6,9,12,32,35,38,41-octaoxanonacyclo[28.28.1.114,43.120,24.149,53.02,55.013,18.026,31.042,47]dohexaconta-1,13,15,17,20(62),21,23,26,28,30,42,44,46,49(60),50,52,55,57-octadecaen-60-yl]oxy]acetamide
• PubChem CID: 102454836
• Molecular Formula: C88H124N4O12
• Molecular Weight: 1429.98 g/mol
• Exact Mass: 1428.92
• IUPAC Name: N-(3-aminopropyl)-2-[[62-[2-(3-aminopropylamino)-2-oxoethoxy]-16,22,28,45,51,57-hexatert-butyl-3,6,9,12,32,35,38,41-octaoxanonacyclo[28.28.1.114,43.120,24.149,53.02,55.013,18.026,31.042,47]dohexaconta-1,13,15,17,20(62),21,23,26,28,30,42,44,46,49(60),50,52,55,57-octadecaen-60-yl]oxy]acetamide
• SMILES: CC(C)(C)c1cc2c3c(c1)Cc1cc(C(C)(C)C)cc(c1OCC(=O)NCCCN)Cc1cc(C(C)(C)C)cc4c1OCCOCCOCCOc1c(cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1OCC(=O)NCCCN)Cc1cc(C(C)(C)C)cc(c1OCCOCCOCCO3)C4)C2
• InChI: InChI=1S/C88H124N4O12/c1-83(2,3)69-43-57-37-58-44-70(84(4,5)6)48-62-40-67-53-74(88(16,17)18)54-68(82(67)104-56-76(94)92-24-20-22-90)42-64-50-72(86(10,11)12)46-60-38-59-45-71(85(7,8)9)49-63(79(59)101-35-32-98-28-27-96-30-34-100-78(58)62)41-66-52-73(87(13,14)15)51-65(81(66)103-55-75(93)91-23-19-21-89)39-61(47-69)77(57)99-33-29-95-25-26-97-31-36-102-80(60)64/h43-54H,19-42,55-56,89-90H2,1-18H3,(H,91,93)(H,92,94)
• InChIKey: WVQYHKGAMUAISV-UHFFFAOYSA-N
• XLogP: 14.63
• TPSA: 202.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1429.98
LogP ≤ 5	14.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-2-[[62-[2-(3-aminopropylamino)-2-oxoethoxy]-16,22,28,45,51,57-hexatert-butyl-3,6,9,12,32,35,38,41-octaoxanonacyclo[28.28.1.114,43.120,24.149,53.02,55.013,18.026,31.042,47]dohexaconta-1,13,15,17,20(62),21,23,26,28,30,42,44,46,49(60),50,52,55,57-octadecaen-60-yl]oxy]acetamide?

The IUPAC name of N-(3-aminopropyl)-2-[[62-[2-(3-aminopropylamino)-2-oxoethoxy]-16,22,28,45,51,57-hexatert-butyl-3,6,9,12,32,35,38,41-octaoxanonacyclo[28.28.1.114,43.120,24.149,53.02,55.013,18.026,31.042,47]dohexaconta-1,13,15,17,20(62),21,23,26,28,30,42,44,46,49(60),50,52,55,57-octadecaen-60-yl]oxy]acetamide (CID 102454836) is N-(3-aminopropyl)-2-[[62-[2-(3-aminopropylamino)-2-oxoethoxy]-16,22,28,45,51,57-hexatert-butyl-3,6,9,12,32,35,38,41-octaoxanonacyclo[28.28.1.114,43.120,24.149,53.02,55.013,18.026,31.042,47]dohexaconta-1,13,15,17,20(62),21,23,26,28,30,42,44,46,49(60),50,52,55,57-octadecaen-60-yl]oxy]acetamide.

What is the SMILES notation for N-(3-aminopropyl)-2-[[62-[2-(3-aminopropylamino)-2-oxoethoxy]-16,22,28,45,51,57-hexatert-butyl-3,6,9,12,32,35,38,41-octaoxanonacyclo[28.28.1.114,43.120,24.149,53.02,55.013,18.026,31.042,47]dohexaconta-1,13,15,17,20(62),21,23,26,28,30,42,44,46,49(60),50,52,55,57-octadecaen-60-yl]oxy]acetamide?

The canonical SMILES for N-(3-aminopropyl)-2-[[62-[2-(3-aminopropylamino)-2-oxoethoxy]-16,22,28,45,51,57-hexatert-butyl-3,6,9,12,32,35,38,41-octaoxanonacyclo[28.28.1.114,43.120,24.149,53.02,55.013,18.026,31.042,47]dohexaconta-1,13,15,17,20(62),21,23,26,28,30,42,44,46,49(60),50,52,55,57-octadecaen-60-yl]oxy]acetamide is CC(C)(C)c1cc2c3c(c1)Cc1cc(C(C)(C)C)cc(c1OCC(=O)NCCCN)Cc1cc(C(C)(C)C)cc4c1OCCOCCOCCOc1c(cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1OCC(=O)NCCCN)Cc1cc(C(C)(C)C)cc(c1OCCOCCOCCO3)C4)C2.

What is the InChIKey of N-(3-aminopropyl)-2-[[62-[2-(3-aminopropylamino)-2-oxoethoxy]-16,22,28,45,51,57-hexatert-butyl-3,6,9,12,32,35,38,41-octaoxanonacyclo[28.28.1.114,43.120,24.149,53.02,55.013,18.026,31.042,47]dohexaconta-1,13,15,17,20(62),21,23,26,28,30,42,44,46,49(60),50,52,55,57-octadecaen-60-yl]oxy]acetamide?

The InChIKey is WVQYHKGAMUAISV-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H124N4O12/c1-83(2,3)69-43-57-37-58-44-70(84(4,5)6)48-62-40-67-53-74(88(16,17)18)54-68(82(67)104-56-76(94)92-24-20-22-90)42-64-50-72(86(10,11)12)46-60-38-59-45-71(85(7,8)9)49-63(79(59)101-35-32-98-28-27-96-30-34-100-78(58)62)41-66-52-73(87(13,14)15)51-65(81(66)103-55-75(93)91-23-19-21-89)39-61(47-69)77(57)99-33-29-95-25-26-97-31-36-102-80(60)64/h43-54H,19-42,55-56,89-90H2,1-18H3,(H,91,93)(H,92,94).

What are the key properties of N-(3-aminopropyl)-2-[[62-[2-(3-aminopropylamino)-2-oxoethoxy]-16,22,28,45,51,57-hexatert-butyl-3,6,9,12,32,35,38,41-octaoxanonacyclo[28.28.1.114,43.120,24.149,53.02,55.013,18.026,31.042,47]dohexaconta-1,13,15,17,20(62),21,23,26,28,30,42,44,46,49(60),50,52,55,57-octadecaen-60-yl]oxy]acetamide?

N-(3-aminopropyl)-2-[[62-[2-(3-aminopropylamino)-2-oxoethoxy]-16,22,28,45,51,57-hexatert-butyl-3,6,9,12,32,35,38,41-octaoxanonacyclo[28.28.1.114,43.120,24.149,53.02,55.013,18.026,31.042,47]dohexaconta-1,13,15,17,20(62),21,23,26,28,30,42,44,46,49(60),50,52,55,57-octadecaen-60-yl]oxy]acetamide has a molecular weight of 1429.98 g/mol, XLogP of 14.63, 12 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-aminopropyl)-2-[[62-[2-(3-aminopropylamino)-2-oxoethoxy]-16,22,28,45,51,57-hexatert-butyl-3,6,9,12,32,35,38,41-octaoxanonacyclo[28.28.1.114,43.120,24.149,53.02,55.013,18.026,31.042,47]dohexaconta-1,13,15,17,20(62),21,23,26,28,30,42,44,46,49(60),50,52,55,57-octadecaen-60-yl]oxy]acetamide is sourced from PubChem (CID 102454836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).