tert-butyl N-[4-[12,30-dibutoxy-6-[2-[12,30-dibutoxy-21-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2,10,13,17,25,29-hexaoxo-15,27-dioxa-3,6,9,12,18,21,24,30-octazatricyclo[26.2.2.211,14]tetratriaconta-1(31),11(34),14(33),28(32)-tetraen-6-yl]ethyl]-21-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2,10,13,17,25,29-hexaoxo-15,27-dioxa-3,6,9,12,18,21,24,30-octazatricyclo[26.2.2.211,14]tetratriaconta-1(31),11(34),14(33),28(32)-tetraen-4-yl]butyl]carbamate

C89H143N17O28 — CID 122457384

About tert-butyl N-[4-[12,30-dibutoxy-6-[2-[12,30-dibutoxy-21-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2,10,13,17,25,29-hexaoxo-15,27-dioxa-3,6,9,12,18,21,24,30-octazatricyclo[26.2.2.211,14]tetratriaconta-1(31),11(34),14(33),28(32)-tetraen-6-yl]ethyl]-21-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2,10,13,17,25,29-hexaoxo-15,27-dioxa-3,6,9,12,18,21,24,30-octazatricyclo[26.2.2.211,14]tetratriaconta-1(31),11(34),14(33),28(32)-tetraen-4-yl]butyl]carbamate

tert-butyl N-[4-[12,30-dibutoxy-6-[2-[12,30-dibutoxy-21-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2,10,13,17,25,29-hexaoxo-15,27-dioxa-3,6,9,12,18,21,24,30-octazatricyclo[26.2.2.211,14]tetratriaconta-1(31),11(34),14(33),28(32)-tetraen-6-yl]ethyl]-21-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2,10,13,17,25,29-hexaoxo-15,27-dioxa-3,6,9,12,18,21,24,30-octazatricyclo[26.2.2.211,14]tetratriaconta-1(31),11(34),14(33),28(32)-tetraen-4-yl]butyl]carbamate (PubChem CID 122457384) has the molecular formula C89H143N17O28 and a molecular weight of 1899.21 g/mol. Its IUPAC name is tert-butyl N-[4-[12,30-dibutoxy-6-[2-[12,30-dibutoxy-21-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2,10,13,17,25,29-hexaoxo-15,27-dioxa-3,6,9,12,18,21,24,30-octazatricyclo[26.2.2.211,14]tetratriaconta-1(31),11(34),14(33),28(32)-tetraen-6-yl]ethyl]-21-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2,10,13,17,25,29-hexaoxo-15,27-dioxa-3,6,9,12,18,21,24,30-octazatricyclo[26.2.2.211,14]tetratriaconta-1(31),11(34),14(33),28(32)-tetraen-4-yl]butyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[12,30-dibutoxy-6-[2-[12,30-dibutoxy-21-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2,10,13,17,25,29-hexaoxo-15,27-dioxa-3,6,9,12,18,21,24,30-octazatricyclo[26.2.2.211,14]tetratriaconta-1(31),11(34),14(33),28(32)-tetraen-6-yl]ethyl]-21-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2,10,13,17,25,29-hexaoxo-15,27-dioxa-3,6,9,12,18,21,24,30-octazatricyclo[26.2.2.211,14]tetratriaconta-1(31),11(34),14(33),28(32)-tetraen-4-yl]butyl]carbamate
• PubChem CID: 122457384
• Molecular Formula: C89H143N17O28
• Molecular Weight: 1899.21 g/mol
• Exact Mass: 1898.03
• IUPAC Name: tert-butyl N-[4-[12,30-dibutoxy-6-[2-[12,30-dibutoxy-21-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2,10,13,17,25,29-hexaoxo-15,27-dioxa-3,6,9,12,18,21,24,30-octazatricyclo[26.2.2.211,14]tetratriaconta-1(31),11(34),14(33),28(32)-tetraen-6-yl]ethyl]-21-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2,10,13,17,25,29-hexaoxo-15,27-dioxa-3,6,9,12,18,21,24,30-octazatricyclo[26.2.2.211,14]tetratriaconta-1(31),11(34),14(33),28(32)-tetraen-4-yl]butyl]carbamate
• SMILES: CCCCOn1c2ccc(c1=O)OCC(=O)NCCN(CCOCCOCCOC)CCNC(=O)COc1ccc(n(OCCCC)c1=O)C(=O)NCCN(CCN1CCNC(=O)c3ccc(c(=O)n3OCCCC)OCC(=O)NCCN(CCOCCOCCOC)CCNC(=O)COc3ccc(n(OCCCC)c3=O)C(=O)NC(CCCCNC(=O)OC(C)(C)C)C1)CCNC2=O
• InChI: InChI=1S/C89H143N17O28/c1-10-14-48-130-103-68-21-25-72(84(103)115)126-63-76(107)90-30-37-100(46-52-122-58-60-124-56-54-120-8)38-31-91-77(108)64-127-73-26-22-69(104(85(73)116)131-49-15-11-2)81(112)95-35-42-99(41-34-94-80(68)111)44-45-102-43-36-96-82(113)70-23-27-74(86(117)105(70)132-50-16-12-3)128-65-78(109)92-32-39-101(47-53-123-59-61-125-57-55-121-9)40-33-93-79(110)66-129-75-28-24-71(106(87(75)118)133-51-17-13-4)83(114)98-67(62-102)20-18-19-29-97-88(119)134-89(5,6)7/h21-28,67H,10-20,29-66H2,1-9H3,(H,90,107)(H,91,108)(H,92,109)(H,93,110)(H,94,111)(H,95,112)(H,96,113)(H,97,119)(H,98,114)
• InChIKey: XJXFLAIEQVZCIV-UHFFFAOYSA-N
• XLogP: -1.09
• TPSA: 501.31 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 36
• Rotatable Bonds: 42
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1899.21
LogP ≤ 5	-1.09
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	36

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-[12,30-dibutoxy-6-[2-[12,30-dibutoxy-21-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2,10,13,17,25,29-hexaoxo-15,27-dioxa-3,6,9,12,18,21,24,30-octazatricyclo[26.2.2.211,14]tetratriaconta-1(31),11(34),14(33),28(32)-tetraen-6-yl]ethyl]-21-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2,10,13,17,25,29-hexaoxo-15,27-dioxa-3,6,9,12,18,21,24,30-octazatricyclo[26.2.2.211,14]tetratriaconta-1(31),11(34),14(33),28(32)-tetraen-4-yl]butyl]carbamate?

The IUPAC name of tert-butyl N-[4-[12,30-dibutoxy-6-[2-[12,30-dibutoxy-21-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2,10,13,17,25,29-hexaoxo-15,27-dioxa-3,6,9,12,18,21,24,30-octazatricyclo[26.2.2.211,14]tetratriaconta-1(31),11(34),14(33),28(32)-tetraen-6-yl]ethyl]-21-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2,10,13,17,25,29-hexaoxo-15,27-dioxa-3,6,9,12,18,21,24,30-octazatricyclo[26.2.2.211,14]tetratriaconta-1(31),11(34),14(33),28(32)-tetraen-4-yl]butyl]carbamate (CID 122457384) is tert-butyl N-[4-[12,30-dibutoxy-6-[2-[12,30-dibutoxy-21-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2,10,13,17,25,29-hexaoxo-15,27-dioxa-3,6,9,12,18,21,24,30-octazatricyclo[26.2.2.211,14]tetratriaconta-1(31),11(34),14(33),28(32)-tetraen-6-yl]ethyl]-21-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2,10,13,17,25,29-hexaoxo-15,27-dioxa-3,6,9,12,18,21,24,30-octazatricyclo[26.2.2.211,14]tetratriaconta-1(31),11(34),14(33),28(32)-tetraen-4-yl]butyl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[12,30-dibutoxy-6-[2-[12,30-dibutoxy-21-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2,10,13,17,25,29-hexaoxo-15,27-dioxa-3,6,9,12,18,21,24,30-octazatricyclo[26.2.2.211,14]tetratriaconta-1(31),11(34),14(33),28(32)-tetraen-6-yl]ethyl]-21-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2,10,13,17,25,29-hexaoxo-15,27-dioxa-3,6,9,12,18,21,24,30-octazatricyclo[26.2.2.211,14]tetratriaconta-1(31),11(34),14(33),28(32)-tetraen-4-yl]butyl]carbamate?

The canonical SMILES for tert-butyl N-[4-[12,30-dibutoxy-6-[2-[12,30-dibutoxy-21-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2,10,13,17,25,29-hexaoxo-15,27-dioxa-3,6,9,12,18,21,24,30-octazatricyclo[26.2.2.211,14]tetratriaconta-1(31),11(34),14(33),28(32)-tetraen-6-yl]ethyl]-21-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2,10,13,17,25,29-hexaoxo-15,27-dioxa-3,6,9,12,18,21,24,30-octazatricyclo[26.2.2.211,14]tetratriaconta-1(31),11(34),14(33),28(32)-tetraen-4-yl]butyl]carbamate is CCCCOn1c2ccc(c1=O)OCC(=O)NCCN(CCOCCOCCOC)CCNC(=O)COc1ccc(n(OCCCC)c1=O)C(=O)NCCN(CCN1CCNC(=O)c3ccc(c(=O)n3OCCCC)OCC(=O)NCCN(CCOCCOCCOC)CCNC(=O)COc3ccc(n(OCCCC)c3=O)C(=O)NC(CCCCNC(=O)OC(C)(C)C)C1)CCNC2=O.

What is the InChIKey of tert-butyl N-[4-[12,30-dibutoxy-6-[2-[12,30-dibutoxy-21-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2,10,13,17,25,29-hexaoxo-15,27-dioxa-3,6,9,12,18,21,24,30-octazatricyclo[26.2.2.211,14]tetratriaconta-1(31),11(34),14(33),28(32)-tetraen-6-yl]ethyl]-21-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2,10,13,17,25,29-hexaoxo-15,27-dioxa-3,6,9,12,18,21,24,30-octazatricyclo[26.2.2.211,14]tetratriaconta-1(31),11(34),14(33),28(32)-tetraen-4-yl]butyl]carbamate?

The InChIKey is XJXFLAIEQVZCIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C89H143N17O28/c1-10-14-48-130-103-68-21-25-72(84(103)115)126-63-76(107)90-30-37-100(46-52-122-58-60-124-56-54-120-8)38-31-91-77(108)64-127-73-26-22-69(104(85(73)116)131-49-15-11-2)81(112)95-35-42-99(41-34-94-80(68)111)44-45-102-43-36-96-82(113)70-23-27-74(86(117)105(70)132-50-16-12-3)128-65-78(109)92-32-39-101(47-53-123-59-61-125-57-55-121-9)40-33-93-79(110)66-129-75-28-24-71(106(87(75)118)133-51-17-13-4)83(114)98-67(62-102)20-18-19-29-97-88(119)134-89(5,6)7/h21-28,67H,10-20,29-66H2,1-9H3,(H,90,107)(H,91,108)(H,92,109)(H,93,110)(H,94,111)(H,95,112)(H,96,113)(H,97,119)(H,98,114).

What are the key properties of tert-butyl N-[4-[12,30-dibutoxy-6-[2-[12,30-dibutoxy-21-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2,10,13,17,25,29-hexaoxo-15,27-dioxa-3,6,9,12,18,21,24,30-octazatricyclo[26.2.2.211,14]tetratriaconta-1(31),11(34),14(33),28(32)-tetraen-6-yl]ethyl]-21-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2,10,13,17,25,29-hexaoxo-15,27-dioxa-3,6,9,12,18,21,24,30-octazatricyclo[26.2.2.211,14]tetratriaconta-1(31),11(34),14(33),28(32)-tetraen-4-yl]butyl]carbamate?

tert-butyl N-[4-[12,30-dibutoxy-6-[2-[12,30-dibutoxy-21-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2,10,13,17,25,29-hexaoxo-15,27-dioxa-3,6,9,12,18,21,24,30-octazatricyclo[26.2.2.211,14]tetratriaconta-1(31),11(34),14(33),28(32)-tetraen-6-yl]ethyl]-21-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2,10,13,17,25,29-hexaoxo-15,27-dioxa-3,6,9,12,18,21,24,30-octazatricyclo[26.2.2.211,14]tetratriaconta-1(31),11(34),14(33),28(32)-tetraen-4-yl]butyl]carbamate has a molecular weight of 1899.21 g/mol, XLogP of -1.09, 42 rotatable bonds, 9 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[12,30-dibutoxy-6-[2-[12,30-dibutoxy-21-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2,10,13,17,25,29-hexaoxo-15,27-dioxa-3,6,9,12,18,21,24,30-octazatricyclo[26.2.2.211,14]tetratriaconta-1(31),11(34),14(33),28(32)-tetraen-6-yl]ethyl]-21-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2,10,13,17,25,29-hexaoxo-15,27-dioxa-3,6,9,12,18,21,24,30-octazatricyclo[26.2.2.211,14]tetratriaconta-1(31),11(34),14(33),28(32)-tetraen-4-yl]butyl]carbamate is sourced from PubChem (CID 122457384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).