tert-butyl N-[4-[1-[20-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-29-methyl-2,10,16,24-tetraoxo-30-phenylmethoxy-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]-3-[29-methyl-2,10,16,24-tetraoxo-30-phenylmethoxy-20-[2-(2-propoxyethoxy)ethyl]-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

C90H125N13O18 — CID 122450572

About tert-butyl N-[4-[1-[20-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-29-methyl-2,10,16,24-tetraoxo-30-phenylmethoxy-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]-3-[29-methyl-2,10,16,24-tetraoxo-30-phenylmethoxy-20-[2-(2-propoxyethoxy)ethyl]-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-[20-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-29-methyl-2,10,16,24-tetraoxo-30-phenylmethoxy-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]-3-[29-methyl-2,10,16,24-tetraoxo-30-phenylmethoxy-20-[2-(2-propoxyethoxy)ethyl]-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 122450572) has the molecular formula C90H125N13O18 and a molecular weight of 1677.06 g/mol. Its IUPAC name is tert-butyl N-[4-[1-[20-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-29-methyl-2,10,16,24-tetraoxo-30-phenylmethoxy-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]-3-[29-methyl-2,10,16,24-tetraoxo-30-phenylmethoxy-20-[2-(2-propoxyethoxy)ethyl]-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-[20-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-29-methyl-2,10,16,24-tetraoxo-30-phenylmethoxy-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]-3-[29-methyl-2,10,16,24-tetraoxo-30-phenylmethoxy-20-[2-(2-propoxyethoxy)ethyl]-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: 122450572
• Molecular Formula: C90H125N13O18
• Molecular Weight: 1677.06 g/mol
• Exact Mass: 1675.93
• IUPAC Name: tert-butyl N-[4-[1-[20-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-29-methyl-2,10,16,24-tetraoxo-30-phenylmethoxy-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]-3-[29-methyl-2,10,16,24-tetraoxo-30-phenylmethoxy-20-[2-(2-propoxyethoxy)ethyl]-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: CCCOCCOCCN1CCNC(=O)c2cccc(c2C)C(=O)NCCN(CC(CN2CCNC(=O)c3cccc(c3C)C(=O)NCCN(CCOCCOCCOC)CCNC(=O)c3cccc(c3OCc3ccccc3)C(=O)NCC2)OCCCCNC(=O)OC(C)(C)C)CCNC(=O)c2cccc(c2OCc2ccccc2)C(=O)NCC1
• InChI: InChI=1S/C90H125N13O18/c1-8-52-114-58-59-115-54-50-100-42-34-91-81(104)71-25-17-27-73(66(71)2)83(106)93-38-46-102(48-40-97-87(110)77-31-19-29-75(85(108)95-36-44-100)79(77)119-64-68-21-11-9-12-22-68)62-70(118-53-16-15-33-99-89(112)121-90(4,5)6)63-103-47-39-94-84(107)74-28-18-26-72(67(74)3)82(105)92-35-43-101(51-55-116-60-61-117-57-56-113-7)45-37-96-86(109)76-30-20-32-78(88(111)98-41-49-103)80(76)120-65-69-23-13-10-14-24-69/h9-14,17-32,70H,8,15-16,33-65H2,1-7H3,(H,91,104)(H,92,105)(H,93,106)(H,94,107)(H,95,108)(H,96,109)(H,97,110)(H,98,111)(H,99,112)
• InChIKey: QRVJJWCJVHMOIA-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 357.93 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 22
• Rotatable Bonds: 33
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1677.06
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	22

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-[20-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-29-methyl-2,10,16,24-tetraoxo-30-phenylmethoxy-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]-3-[29-methyl-2,10,16,24-tetraoxo-30-phenylmethoxy-20-[2-(2-propoxyethoxy)ethyl]-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-[20-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-29-methyl-2,10,16,24-tetraoxo-30-phenylmethoxy-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]-3-[29-methyl-2,10,16,24-tetraoxo-30-phenylmethoxy-20-[2-(2-propoxyethoxy)ethyl]-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 122450572) is tert-butyl N-[4-[1-[20-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-29-methyl-2,10,16,24-tetraoxo-30-phenylmethoxy-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]-3-[29-methyl-2,10,16,24-tetraoxo-30-phenylmethoxy-20-[2-(2-propoxyethoxy)ethyl]-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-[20-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-29-methyl-2,10,16,24-tetraoxo-30-phenylmethoxy-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]-3-[29-methyl-2,10,16,24-tetraoxo-30-phenylmethoxy-20-[2-(2-propoxyethoxy)ethyl]-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-[20-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-29-methyl-2,10,16,24-tetraoxo-30-phenylmethoxy-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]-3-[29-methyl-2,10,16,24-tetraoxo-30-phenylmethoxy-20-[2-(2-propoxyethoxy)ethyl]-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 CCCOCCOCCN1CCNC(=O)c2cccc(c2C)C(=O)NCCN(CC(CN2CCNC(=O)c3cccc(c3C)C(=O)NCCN(CCOCCOCCOC)CCNC(=O)c3cccc(c3OCc3ccccc3)C(=O)NCC2)OCCCCNC(=O)OC(C)(C)C)CCNC(=O)c2cccc(c2OCc2ccccc2)C(=O)NCC1.

What is the InChIKey of tert-butyl N-[4-[1-[20-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-29-methyl-2,10,16,24-tetraoxo-30-phenylmethoxy-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]-3-[29-methyl-2,10,16,24-tetraoxo-30-phenylmethoxy-20-[2-(2-propoxyethoxy)ethyl]-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 QRVJJWCJVHMOIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H125N13O18/c1-8-52-114-58-59-115-54-50-100-42-34-91-81(104)71-25-17-27-73(66(71)2)83(106)93-38-46-102(48-40-97-87(110)77-31-19-29-75(85(108)95-36-44-100)79(77)119-64-68-21-11-9-12-22-68)62-70(118-53-16-15-33-99-89(112)121-90(4,5)6)63-103-47-39-94-84(107)74-28-18-26-72(67(74)3)82(105)92-35-43-101(51-55-116-60-61-117-57-56-113-7)45-37-96-86(109)76-30-20-32-78(88(111)98-41-49-103)80(76)120-65-69-23-13-10-14-24-69/h9-14,17-32,70H,8,15-16,33-65H2,1-7H3,(H,91,104)(H,92,105)(H,93,106)(H,94,107)(H,95,108)(H,96,109)(H,97,110)(H,98,111)(H,99,112).

What are the key properties of tert-butyl N-[4-[1-[20-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-29-methyl-2,10,16,24-tetraoxo-30-phenylmethoxy-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]-3-[29-methyl-2,10,16,24-tetraoxo-30-phenylmethoxy-20-[2-(2-propoxyethoxy)ethyl]-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-[20-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-29-methyl-2,10,16,24-tetraoxo-30-phenylmethoxy-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]-3-[29-methyl-2,10,16,24-tetraoxo-30-phenylmethoxy-20-[2-(2-propoxyethoxy)ethyl]-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 1677.06 g/mol, XLogP of 6.45, 33 rotatable bonds, 9 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[1-[20-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-29-methyl-2,10,16,24-tetraoxo-30-phenylmethoxy-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]-3-[29-methyl-2,10,16,24-tetraoxo-30-phenylmethoxy-20-[2-(2-propoxyethoxy)ethyl]-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 122450572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).