tert-butyl N-[1-[2-[2-[2-[2-[4-[[2-[[1-[2-[2-[2-[2-[(4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl)methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]-3-[[1-[2-[2-[2-[2-[(6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-2-(4-phenylmethoxybutanoylamino)propoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]carbamate

C83H133N11O31 — CID 123172996

About tert-butyl N-[1-[2-[2-[2-[2-[4-[[2-[[1-[2-[2-[2-[2-[(4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl)methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]-3-[[1-[2-[2-[2-[2-[(6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-2-(4-phenylmethoxybutanoylamino)propoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]carbamate

tert-butyl N-[1-[2-[2-[2-[2-[4-[[2-[[1-[2-[2-[2-[2-[(4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl)methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]-3-[[1-[2-[2-[2-[2-[(6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-2-(4-phenylmethoxybutanoylamino)propoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]carbamate (PubChem CID 123172996) has the molecular formula C83H133N11O31 and a molecular weight of 1781.02 g/mol. Its IUPAC name is tert-butyl N-[1-[2-[2-[2-[2-[4-[[2-[[1-[2-[2-[2-[2-[(4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl)methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]-3-[[1-[2-[2-[2-[2-[(6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-2-(4-phenylmethoxybutanoylamino)propoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[2-[2-[2-[2-[4-[[2-[[1-[2-[2-[2-[2-[(4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl)methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]-3-[[1-[2-[2-[2-[2-[(6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-2-(4-phenylmethoxybutanoylamino)propoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]carbamate
• PubChem CID: 123172996
• Molecular Formula: C83H133N11O31
• Molecular Weight: 1781.02 g/mol
• Exact Mass: 1779.92
• IUPAC Name: tert-butyl N-[1-[2-[2-[2-[2-[4-[[2-[[1-[2-[2-[2-[2-[(4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl)methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]-3-[[1-[2-[2-[2-[2-[(6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-2-(4-phenylmethoxybutanoylamino)propoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]carbamate
• SMILES: COC1CC2OC(C)(C)OC2C(COCCOCCOCCOCCn2cc(COCC(COCc3cn(CCOCCOCCOCCOCC45COC(CC6OC(C)(C)OC64)O5)nn3)(COCc3cn(CCOCCOCCOCCOCC45COC(O4)C(NC(=O)OC(C)(C)C)C4OC(C)(C)OC45)nn3)NC(=O)CCCOCc3ccccc3)nn2)O1
• InChI: InChI=1S/C83H133N11O31/c1-77(2,3)125-76(96)84-70-72-74(123-80(8,9)121-72)83(59-115-75(70)124-83)57-110-42-39-106-36-33-103-30-27-100-24-20-94-47-63(88-91-94)51-113-55-81(85-67(95)17-14-21-107-48-60-15-12-11-13-16-60,53-111-49-61-45-92(89-86-61)18-22-98-25-28-101-31-34-104-37-40-108-52-66-71-64(43-68(97-10)116-66)117-78(4,5)120-71)54-112-50-62-46-93(90-87-62)19-23-99-26-29-102-32-35-105-38-41-109-56-82-58-114-69(119-82)44-65-73(82)122-79(6,7)118-65/h11-13,15-16,45-47,64-66,68-75H,14,17-44,48-59H2,1-10H3,(H,84,96)(H,85,95)
• InChIKey: NTEKCOMBNMAMFI-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 418.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 40
• Rotatable Bonds: 63
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1781.02
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	40

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-[1-[2-[2-[2-[2-[4-[[2-[[1-[2-[2-[2-[2-[(4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl)methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]-3-[[1-[2-[2-[2-[2-[(6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-2-(4-phenylmethoxybutanoylamino)propoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[2-[2-[2-[2-[4-[[2-[[1-[2-[2-[2-[2-[(4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl)methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]-3-[[1-[2-[2-[2-[2-[(6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-2-(4-phenylmethoxybutanoylamino)propoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]carbamate (CID 123172996) is tert-butyl N-[1-[2-[2-[2-[2-[4-[[2-[[1-[2-[2-[2-[2-[(4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl)methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]-3-[[1-[2-[2-[2-[2-[(6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-2-(4-phenylmethoxybutanoylamino)propoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[2-[2-[2-[2-[4-[[2-[[1-[2-[2-[2-[2-[(4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl)methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]-3-[[1-[2-[2-[2-[2-[(6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-2-(4-phenylmethoxybutanoylamino)propoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[2-[2-[2-[2-[4-[[2-[[1-[2-[2-[2-[2-[(4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl)methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]-3-[[1-[2-[2-[2-[2-[(6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-2-(4-phenylmethoxybutanoylamino)propoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]carbamate is COC1CC2OC(C)(C)OC2C(COCCOCCOCCOCCn2cc(COCC(COCc3cn(CCOCCOCCOCCOCC45COC(CC6OC(C)(C)OC64)O5)nn3)(COCc3cn(CCOCCOCCOCCOCC45COC(O4)C(NC(=O)OC(C)(C)C)C4OC(C)(C)OC45)nn3)NC(=O)CCCOCc3ccccc3)nn2)O1.

What is the InChIKey of tert-butyl N-[1-[2-[2-[2-[2-[4-[[2-[[1-[2-[2-[2-[2-[(4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl)methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]-3-[[1-[2-[2-[2-[2-[(6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-2-(4-phenylmethoxybutanoylamino)propoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]carbamate?

The InChIKey is NTEKCOMBNMAMFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C83H133N11O31/c1-77(2,3)125-76(96)84-70-72-74(123-80(8,9)121-72)83(59-115-75(70)124-83)57-110-42-39-106-36-33-103-30-27-100-24-20-94-47-63(88-91-94)51-113-55-81(85-67(95)17-14-21-107-48-60-15-12-11-13-16-60,53-111-49-61-45-92(89-86-61)18-22-98-25-28-101-31-34-104-37-40-108-52-66-71-64(43-68(97-10)116-66)117-78(4,5)120-71)54-112-50-62-46-93(90-87-62)19-23-99-26-29-102-32-35-105-38-41-109-56-82-58-114-69(119-82)44-65-73(82)122-79(6,7)118-65/h11-13,15-16,45-47,64-66,68-75H,14,17-44,48-59H2,1-10H3,(H,84,96)(H,85,95).

What are the key properties of tert-butyl N-[1-[2-[2-[2-[2-[4-[[2-[[1-[2-[2-[2-[2-[(4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl)methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]-3-[[1-[2-[2-[2-[2-[(6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-2-(4-phenylmethoxybutanoylamino)propoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]carbamate?

tert-butyl N-[1-[2-[2-[2-[2-[4-[[2-[[1-[2-[2-[2-[2-[(4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl)methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]-3-[[1-[2-[2-[2-[2-[(6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-2-(4-phenylmethoxybutanoylamino)propoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]carbamate has a molecular weight of 1781.02 g/mol, XLogP of 3.32, 63 rotatable bonds, 2 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[2-[2-[2-[2-[4-[[2-[[1-[2-[2-[2-[2-[(4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl)methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]-3-[[1-[2-[2-[2-[2-[(6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-2-(4-phenylmethoxybutanoylamino)propoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]carbamate is sourced from PubChem (CID 123172996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).