tert-butyl N-[4-[29,32-dibutoxy-6-[2-[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]ethyl]-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-4-yl]butyl]carbamate

C93H151N17O24 — CID 122458854

About tert-butyl N-[4-[29,32-dibutoxy-6-[2-[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]ethyl]-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-4-yl]butyl]carbamate

tert-butyl N-[4-[29,32-dibutoxy-6-[2-[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]ethyl]-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-4-yl]butyl]carbamate (PubChem CID 122458854) has the molecular formula C93H151N17O24 and a molecular weight of 1891.33 g/mol. Its IUPAC name is tert-butyl N-[4-[29,32-dibutoxy-6-[2-[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]ethyl]-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-4-yl]butyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[29,32-dibutoxy-6-[2-[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]ethyl]-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-4-yl]butyl]carbamate
• PubChem CID: 122458854
• Molecular Formula: C93H151N17O24
• Molecular Weight: 1891.33 g/mol
• Exact Mass: 1890.11
• IUPAC Name: tert-butyl N-[4-[29,32-dibutoxy-6-[2-[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]ethyl]-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-4-yl]butyl]carbamate
• SMILES: CCCCOc1c2cc(C)n(c1=O)CC(=O)NCCN(CCOCCOCCOC)CCNC(=O)Cn1c(C)cc(c(OCCCC)c1=O)C(=O)NCCN(CCN1CCNC(=O)c3cc(C)n(c(=O)c3OCCCC)CC(=O)NCCN(CCOCCOCCOC)CCNC(=O)Cn3c(C)cc(c(OCCCC)c3=O)C(=O)NC(CCCCNC(=O)OC(C)(C)C)C1)CCNC2=O
• InChI: InChI=1S/C93H151N17O24/c1-14-18-44-130-80-72-58-67(5)107(88(80)119)63-76(111)94-26-33-104(42-48-126-54-56-128-52-50-124-12)34-27-95-77(112)64-108-68(6)59-73(81(89(108)120)131-45-19-15-2)85(116)99-31-38-103(37-30-98-84(72)115)40-41-106-39-32-100-86(117)74-60-69(7)109(90(121)82(74)132-46-20-16-3)65-78(113)96-28-35-105(43-49-127-55-57-129-53-51-125-13)36-29-97-79(114)66-110-70(8)61-75(83(91(110)122)133-47-21-17-4)87(118)102-71(62-106)24-22-23-25-101-92(123)134-93(9,10)11/h58-61,71H,14-57,62-66H2,1-13H3,(H,94,111)(H,95,112)(H,96,113)(H,97,114)(H,98,115)(H,99,116)(H,100,117)(H,101,123)(H,102,118)
• InChIKey: HHXIUWYUSBOKHS-UHFFFAOYSA-N
• XLogP: 2.43
• TPSA: 464.39 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 32
• Rotatable Bonds: 42
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1891.33
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	32

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-[29,32-dibutoxy-6-[2-[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]ethyl]-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-4-yl]butyl]carbamate?

The IUPAC name of tert-butyl N-[4-[29,32-dibutoxy-6-[2-[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]ethyl]-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-4-yl]butyl]carbamate (CID 122458854) is tert-butyl N-[4-[29,32-dibutoxy-6-[2-[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]ethyl]-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-4-yl]butyl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[29,32-dibutoxy-6-[2-[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]ethyl]-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-4-yl]butyl]carbamate?

The canonical SMILES for tert-butyl N-[4-[29,32-dibutoxy-6-[2-[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]ethyl]-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-4-yl]butyl]carbamate is CCCCOc1c2cc(C)n(c1=O)CC(=O)NCCN(CCOCCOCCOC)CCNC(=O)Cn1c(C)cc(c(OCCCC)c1=O)C(=O)NCCN(CCN1CCNC(=O)c3cc(C)n(c(=O)c3OCCCC)CC(=O)NCCN(CCOCCOCCOC)CCNC(=O)Cn3c(C)cc(c(OCCCC)c3=O)C(=O)NC(CCCCNC(=O)OC(C)(C)C)C1)CCNC2=O.

What is the InChIKey of tert-butyl N-[4-[29,32-dibutoxy-6-[2-[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]ethyl]-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-4-yl]butyl]carbamate?

The InChIKey is HHXIUWYUSBOKHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C93H151N17O24/c1-14-18-44-130-80-72-58-67(5)107(88(80)119)63-76(111)94-26-33-104(42-48-126-54-56-128-52-50-124-12)34-27-95-77(112)64-108-68(6)59-73(81(89(108)120)131-45-19-15-2)85(116)99-31-38-103(37-30-98-84(72)115)40-41-106-39-32-100-86(117)74-60-69(7)109(90(121)82(74)132-46-20-16-3)65-78(113)96-28-35-105(43-49-127-55-57-129-53-51-125-13)36-29-97-79(114)66-110-70(8)61-75(83(91(110)122)133-47-21-17-4)87(118)102-71(62-106)24-22-23-25-101-92(123)134-93(9,10)11/h58-61,71H,14-57,62-66H2,1-13H3,(H,94,111)(H,95,112)(H,96,113)(H,97,114)(H,98,115)(H,99,116)(H,100,117)(H,101,123)(H,102,118).

What are the key properties of tert-butyl N-[4-[29,32-dibutoxy-6-[2-[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]ethyl]-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-4-yl]butyl]carbamate?

tert-butyl N-[4-[29,32-dibutoxy-6-[2-[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]ethyl]-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-4-yl]butyl]carbamate has a molecular weight of 1891.33 g/mol, XLogP of 2.43, 42 rotatable bonds, 9 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[29,32-dibutoxy-6-[2-[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]ethyl]-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-4-yl]butyl]carbamate is sourced from PubChem (CID 122458854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).