tert-butyl N-[4-[1-[29,32-dibutoxy-20-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-13,27-dimethyl-2,10,16,24,30,31-hexaoxo-3,6,9,14,17,20,23,26-octazatricyclo[24.2.2.211,14]dotriaconta-1(29),11(32),12,27-tetraen-6-yl]-3-[29,30-dibutoxy-20-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2,10,16,24-tetraoxo-3,6,9,17,20,23-hexazatricyclo[23.3.1.111,15]triaconta-1(28),11,13,15(30),25(29),26-hexaen-6-yl]propan-2-yl]oxybutyl]carbamate

C92H147N15O23 — CID 122458509

About tert-butyl N-[4-[1-[29,32-dibutoxy-20-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-13,27-dimethyl-2,10,16,24,30,31-hexaoxo-3,6,9,14,17,20,23,26-octazatricyclo[24.2.2.211,14]dotriaconta-1(29),11(32),12,27-tetraen-6-yl]-3-[29,30-dibutoxy-20-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2,10,16,24-tetraoxo-3,6,9,17,20,23-hexazatricyclo[23.3.1.111,15]triaconta-1(28),11,13,15(30),25(29),26-hexaen-6-yl]propan-2-yl]oxybutyl]carbamate

tert-butyl N-[4-[1-[29,32-dibutoxy-20-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-13,27-dimethyl-2,10,16,24,30,31-hexaoxo-3,6,9,14,17,20,23,26-octazatricyclo[24.2.2.211,14]dotriaconta-1(29),11(32),12,27-tetraen-6-yl]-3-[29,30-dibutoxy-20-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2,10,16,24-tetraoxo-3,6,9,17,20,23-hexazatricyclo[23.3.1.111,15]triaconta-1(28),11,13,15(30),25(29),26-hexaen-6-yl]propan-2-yl]oxybutyl]carbamate (PubChem CID 122458509) has the molecular formula C92H147N15O23 and a molecular weight of 1831.27 g/mol. Its IUPAC name is tert-butyl N-[4-[1-[29,32-dibutoxy-20-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-13,27-dimethyl-2,10,16,24,30,31-hexaoxo-3,6,9,14,17,20,23,26-octazatricyclo[24.2.2.211,14]dotriaconta-1(29),11(32),12,27-tetraen-6-yl]-3-[29,30-dibutoxy-20-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2,10,16,24-tetraoxo-3,6,9,17,20,23-hexazatricyclo[23.3.1.111,15]triaconta-1(28),11,13,15(30),25(29),26-hexaen-6-yl]propan-2-yl]oxybutyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[1-[29,32-dibutoxy-20-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-13,27-dimethyl-2,10,16,24,30,31-hexaoxo-3,6,9,14,17,20,23,26-octazatricyclo[24.2.2.211,14]dotriaconta-1(29),11(32),12,27-tetraen-6-yl]-3-[29,30-dibutoxy-20-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2,10,16,24-tetraoxo-3,6,9,17,20,23-hexazatricyclo[23.3.1.111,15]triaconta-1(28),11,13,15(30),25(29),26-hexaen-6-yl]propan-2-yl]oxybutyl]carbamate
• PubChem CID: 122458509
• Molecular Formula: C92H147N15O23
• Molecular Weight: 1831.27 g/mol
• Exact Mass: 1830.08
• IUPAC Name: tert-butyl N-[4-[1-[29,32-dibutoxy-20-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-13,27-dimethyl-2,10,16,24,30,31-hexaoxo-3,6,9,14,17,20,23,26-octazatricyclo[24.2.2.211,14]dotriaconta-1(29),11(32),12,27-tetraen-6-yl]-3-[29,30-dibutoxy-20-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2,10,16,24-tetraoxo-3,6,9,17,20,23-hexazatricyclo[23.3.1.111,15]triaconta-1(28),11,13,15(30),25(29),26-hexaen-6-yl]propan-2-yl]oxybutyl]carbamate
• SMILES: CCCCOc1c2cccc1C(=O)NCCN(CC(CN1CCNC(=O)c3cc(C)n(c(=O)c3OCCCC)CC(=O)NCCN(CCOCCOCCOC)CCNC(=O)Cn3c(C)cc(c(OCCCC)c3=O)C(=O)NCC1)OCCCCNC(=O)OC(C)(C)C)CCNC(=O)c1cccc(c1OCCCC)C(=O)NCCN(CCOCCOCCOC)CCNC2=O
• InChI: InChI=1S/C92H147N15O23/c1-12-16-47-126-79-71-24-22-26-73(79)85(112)97-33-41-104(42-34-98-86(113)74-27-23-25-72(80(74)127-48-17-13-2)84(111)96-32-40-103(39-31-95-83(71)110)46-53-122-59-61-124-57-55-120-11)64-70(125-51-21-20-28-101-91(118)130-92(7,8)9)65-105-43-35-99-87(114)75-62-68(5)106(89(116)81(75)128-49-18-14-3)66-77(108)93-29-37-102(45-52-121-58-60-123-56-54-119-10)38-30-94-78(109)67-107-69(6)63-76(88(115)100-36-44-105)82(90(107)117)129-50-19-15-4/h22-27,62-63,70H,12-21,28-61,64-67H2,1-11H3,(H,93,108)(H,94,109)(H,95,110)(H,96,111)(H,97,112)(H,98,113)(H,99,114)(H,100,115)(H,101,118)
• InChIKey: NQRGYQRFEIJXCG-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 429.62 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 29
• Rotatable Bonds: 44
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1831.27
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[1-[29,32-dibutoxy-20-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-13,27-dimethyl-2,10,16,24,30,31-hexaoxo-3,6,9,14,17,20,23,26-octazatricyclo[24.2.2.211,14]dotriaconta-1(29),11(32),12,27-tetraen-6-yl]-3-[29,30-dibutoxy-20-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2,10,16,24-tetraoxo-3,6,9,17,20,23-hexazatricyclo[23.3.1.111,15]triaconta-1(28),11,13,15(30),25(29),26-hexaen-6-yl]propan-2-yl]oxybutyl]carbamate?

The IUPAC name of tert-butyl N-[4-[1-[29,32-dibutoxy-20-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-13,27-dimethyl-2,10,16,24,30,31-hexaoxo-3,6,9,14,17,20,23,26-octazatricyclo[24.2.2.211,14]dotriaconta-1(29),11(32),12,27-tetraen-6-yl]-3-[29,30-dibutoxy-20-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2,10,16,24-tetraoxo-3,6,9,17,20,23-hexazatricyclo[23.3.1.111,15]triaconta-1(28),11,13,15(30),25(29),26-hexaen-6-yl]propan-2-yl]oxybutyl]carbamate (CID 122458509) is tert-butyl N-[4-[1-[29,32-dibutoxy-20-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-13,27-dimethyl-2,10,16,24,30,31-hexaoxo-3,6,9,14,17,20,23,26-octazatricyclo[24.2.2.211,14]dotriaconta-1(29),11(32),12,27-tetraen-6-yl]-3-[29,30-dibutoxy-20-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2,10,16,24-tetraoxo-3,6,9,17,20,23-hexazatricyclo[23.3.1.111,15]triaconta-1(28),11,13,15(30),25(29),26-hexaen-6-yl]propan-2-yl]oxybutyl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[1-[29,32-dibutoxy-20-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-13,27-dimethyl-2,10,16,24,30,31-hexaoxo-3,6,9,14,17,20,23,26-octazatricyclo[24.2.2.211,14]dotriaconta-1(29),11(32),12,27-tetraen-6-yl]-3-[29,30-dibutoxy-20-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2,10,16,24-tetraoxo-3,6,9,17,20,23-hexazatricyclo[23.3.1.111,15]triaconta-1(28),11,13,15(30),25(29),26-hexaen-6-yl]propan-2-yl]oxybutyl]carbamate?

The canonical SMILES for tert-butyl N-[4-[1-[29,32-dibutoxy-20-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-13,27-dimethyl-2,10,16,24,30,31-hexaoxo-3,6,9,14,17,20,23,26-octazatricyclo[24.2.2.211,14]dotriaconta-1(29),11(32),12,27-tetraen-6-yl]-3-[29,30-dibutoxy-20-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2,10,16,24-tetraoxo-3,6,9,17,20,23-hexazatricyclo[23.3.1.111,15]triaconta-1(28),11,13,15(30),25(29),26-hexaen-6-yl]propan-2-yl]oxybutyl]carbamate is CCCCOc1c2cccc1C(=O)NCCN(CC(CN1CCNC(=O)c3cc(C)n(c(=O)c3OCCCC)CC(=O)NCCN(CCOCCOCCOC)CCNC(=O)Cn3c(C)cc(c(OCCCC)c3=O)C(=O)NCC1)OCCCCNC(=O)OC(C)(C)C)CCNC(=O)c1cccc(c1OCCCC)C(=O)NCCN(CCOCCOCCOC)CCNC2=O.

What is the InChIKey of tert-butyl N-[4-[1-[29,32-dibutoxy-20-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-13,27-dimethyl-2,10,16,24,30,31-hexaoxo-3,6,9,14,17,20,23,26-octazatricyclo[24.2.2.211,14]dotriaconta-1(29),11(32),12,27-tetraen-6-yl]-3-[29,30-dibutoxy-20-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2,10,16,24-tetraoxo-3,6,9,17,20,23-hexazatricyclo[23.3.1.111,15]triaconta-1(28),11,13,15(30),25(29),26-hexaen-6-yl]propan-2-yl]oxybutyl]carbamate?

The InChIKey is NQRGYQRFEIJXCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C92H147N15O23/c1-12-16-47-126-79-71-24-22-26-73(79)85(112)97-33-41-104(42-34-98-86(113)74-27-23-25-72(80(74)127-48-17-13-2)84(111)96-32-40-103(39-31-95-83(71)110)46-53-122-59-61-124-57-55-120-11)64-70(125-51-21-20-28-101-91(118)130-92(7,8)9)65-105-43-35-99-87(114)75-62-68(5)106(89(116)81(75)128-49-18-14-3)66-77(108)93-29-37-102(45-52-121-58-60-123-56-54-119-10)38-30-94-78(109)67-107-69(6)63-76(88(115)100-36-44-105)82(90(107)117)129-50-19-15-4/h22-27,62-63,70H,12-21,28-61,64-67H2,1-11H3,(H,93,108)(H,94,109)(H,95,110)(H,96,111)(H,97,112)(H,98,113)(H,99,114)(H,100,115)(H,101,118).

What are the key properties of tert-butyl N-[4-[1-[29,32-dibutoxy-20-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-13,27-dimethyl-2,10,16,24,30,31-hexaoxo-3,6,9,14,17,20,23,26-octazatricyclo[24.2.2.211,14]dotriaconta-1(29),11(32),12,27-tetraen-6-yl]-3-[29,30-dibutoxy-20-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2,10,16,24-tetraoxo-3,6,9,17,20,23-hexazatricyclo[23.3.1.111,15]triaconta-1(28),11,13,15(30),25(29),26-hexaen-6-yl]propan-2-yl]oxybutyl]carbamate?

tert-butyl N-[4-[1-[29,32-dibutoxy-20-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-13,27-dimethyl-2,10,16,24,30,31-hexaoxo-3,6,9,14,17,20,23,26-octazatricyclo[24.2.2.211,14]dotriaconta-1(29),11(32),12,27-tetraen-6-yl]-3-[29,30-dibutoxy-20-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2,10,16,24-tetraoxo-3,6,9,17,20,23-hexazatricyclo[23.3.1.111,15]triaconta-1(28),11,13,15(30),25(29),26-hexaen-6-yl]propan-2-yl]oxybutyl]carbamate has a molecular weight of 1831.27 g/mol, XLogP of 4.34, 44 rotatable bonds, 9 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[1-[29,32-dibutoxy-20-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-13,27-dimethyl-2,10,16,24,30,31-hexaoxo-3,6,9,14,17,20,23,26-octazatricyclo[24.2.2.211,14]dotriaconta-1(29),11(32),12,27-tetraen-6-yl]-3-[29,30-dibutoxy-20-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2,10,16,24-tetraoxo-3,6,9,17,20,23-hexazatricyclo[23.3.1.111,15]triaconta-1(28),11,13,15(30),25(29),26-hexaen-6-yl]propan-2-yl]oxybutyl]carbamate is sourced from PubChem (CID 122458509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).