tert-butyl N-[2-[2-[2-[(1S,11R)-29,30-dibutoxy-20-(2-hydroxyethyl)-2,10,16,24-tetraoxo-3,6,9,17,20,23-hexazatricyclo[23.3.1.111,15]triaconta-14,25-dien-6-yl]ethoxy]ethoxy]ethyl]carbamate

C45H79N7O11 — CID 90175805

IUPACtert-butyl N-[2-[2-[2-[(1S,11R)-29,30-dibutoxy-20-(2-hydroxyethyl)-2,10,16,24-tetraoxo-3,6,9,17,20,23-hexazatricyclo[23.3.1.111,15]triaconta-14,25-dien-6-yl]ethoxy]ethoxy]ethyl]carbamate
SMILESCCCCOC1C2=CCC[C@@H]1C(=O)NCCN(CCOCCOCCNC(=O)OC(C)(C)C)CCNC(=O)[C@@H]1CCC=C(C(=O)NCCN(CCO)CCNC2=O)C1OCCCC
InChIInChI=1S/C45H79N7O11/c1-6-8-28-61-38-34-12-10-14-36(38)42(56)48-18-23-52(26-31-60-33-32-59-30-20-50-44(58)63-45(3,4)5)24-19-49-43(57)37-15-11-13-35(39(37)62-29-9-7-2)41(55)47-17-22-51(25-27-53)21-16-46-40(34)54/h12-13,36-39,53H,6-11,14-33H2,1-5H3,(H,46,54)(H,47,55)(H,48,56)(H,49,57)(H,50,58)/t36-,37+,38?,39?
InChIKeyWBGBLNRTWRFNDH-BJPGZXLOSA-N
MW894.16 g/mol
LogP1.66
Rot. Bonds19

About tert-butyl N-[2-[2-[2-[(1S,11R)-29,30-dibutoxy-20-(2-hydroxyethyl)-2,10,16,24-tetraoxo-3,6,9,17,20,23-hexazatricyclo[23.3.1.111,15]triaconta-14,25-dien-6-yl]ethoxy]ethoxy]ethyl]carbamate

tert-butyl N-[2-[2-[2-[(1S,11R)-29,30-dibutoxy-20-(2-hydroxyethyl)-2,10,16,24-tetraoxo-3,6,9,17,20,23-hexazatricyclo[23.3.1.111,15]triaconta-14,25-dien-6-yl]ethoxy]ethoxy]ethyl]carbamate (PubChem CID 90175805) has the molecular formula C45H79N7O11 and a molecular weight of 894.16 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[2-[(1S,11R)-29,30-dibutoxy-20-(2-hydroxyethyl)-2,10,16,24-tetraoxo-3,6,9,17,20,23-hexazatricyclo[23.3.1.111,15]triaconta-14,25-dien-6-yl]ethoxy]ethoxy]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-[2-[(1S,11R)-29,30-dibutoxy-20-(2-hydroxyethyl)-2,10,16,24-tetraoxo-3,6,9,17,20,23-hexazatricyclo[23.3.1.111,15]triaconta-14,25-dien-6-yl]ethoxy]ethoxy]ethyl]carbamate
PubChem CID90175805
Molecular FormulaC45H79N7O11
Molecular Weight894.16 g/mol
Exact Mass893.58
IUPAC Nametert-butyl N-[2-[2-[2-[(1S,11R)-29,30-dibutoxy-20-(2-hydroxyethyl)-2,10,16,24-tetraoxo-3,6,9,17,20,23-hexazatricyclo[23.3.1.111,15]triaconta-14,25-dien-6-yl]ethoxy]ethoxy]ethyl]carbamate
SMILESCCCCOC1C2=CCC[C@@H]1C(=O)NCCN(CCOCCOCCNC(=O)OC(C)(C)C)CCNC(=O)[C@@H]1CCC=C(C(=O)NCCN(CCO)CCNC2=O)C1OCCCC
InChIInChI=1S/C45H79N7O11/c1-6-8-28-61-38-34-12-10-14-36(38)42(56)48-18-23-52(26-31-60-33-32-59-30-20-50-44(58)63-45(3,4)5)24-19-49-43(57)37-15-11-13-35(39(37)62-29-9-7-2)41(55)47-17-22-51(25-27-53)21-16-46-40(34)54/h12-13,36-39,53H,6-11,14-33H2,1-5H3,(H,46,54)(H,47,55)(H,48,56)(H,49,57)(H,50,58)/t36-,37+,38?,39?
InChIKeyWBGBLNRTWRFNDH-BJPGZXLOSA-N
XLogP1.66
TPSA218.36 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds19
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500894.16
LogP ≤ 51.66
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-[2-[2-[(1S,11R)-29,30-dibutoxy-20-(2-hydroxyethyl)-2,10,16,24-tetraoxo-3,6,9,17,20,23-hexazatricyclo[23.3.1.111,15]triaconta-14,25-dien-6-yl]ethoxy]ethoxy]ethyl]carbamate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[2-[(1S,11R)-29,30-dibutoxy-20-(2-hydroxyethyl)-2,10,16,24-tetraoxo-3,6,9,17,20,23-hexazatricyclo[23.3.1.111,15]triaconta-14,25-dien-6-yl]ethoxy]ethoxy]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-[2-[(1S,11R)-29,30-dibutoxy-20-(2-hydroxyethyl)-2,10,16,24-tetraoxo-3,6,9,17,20,23-hexazatricyclo[23.3.1.111,15]triaconta-14,25-dien-6-yl]ethoxy]ethoxy]ethyl]carbamate (CID 90175805) is tert-butyl N-[2-[2-[2-[(1S,11R)-29,30-dibutoxy-20-(2-hydroxyethyl)-2,10,16,24-tetraoxo-3,6,9,17,20,23-hexazatricyclo[23.3.1.111,15]triaconta-14,25-dien-6-yl]ethoxy]ethoxy]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-[2-[(1S,11R)-29,30-dibutoxy-20-(2-hydroxyethyl)-2,10,16,24-tetraoxo-3,6,9,17,20,23-hexazatricyclo[23.3.1.111,15]triaconta-14,25-dien-6-yl]ethoxy]ethoxy]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-[2-[(1S,11R)-29,30-dibutoxy-20-(2-hydroxyethyl)-2,10,16,24-tetraoxo-3,6,9,17,20,23-hexazatricyclo[23.3.1.111,15]triaconta-14,25-dien-6-yl]ethoxy]ethoxy]ethyl]carbamate is CCCCOC1C2=CCC[C@@H]1C(=O)NCCN(CCOCCOCCNC(=O)OC(C)(C)C)CCNC(=O)[C@@H]1CCC=C(C(=O)NCCN(CCO)CCNC2=O)C1OCCCC.
What is the InChIKey of tert-butyl N-[2-[2-[2-[(1S,11R)-29,30-dibutoxy-20-(2-hydroxyethyl)-2,10,16,24-tetraoxo-3,6,9,17,20,23-hexazatricyclo[23.3.1.111,15]triaconta-14,25-dien-6-yl]ethoxy]ethoxy]ethyl]carbamate?
The InChIKey is WBGBLNRTWRFNDH-BJPGZXLOSA-N. The full InChI is InChI=1S/C45H79N7O11/c1-6-8-28-61-38-34-12-10-14-36(38)42(56)48-18-23-52(26-31-60-33-32-59-30-20-50-44(58)63-45(3,4)5)24-19-49-43(57)37-15-11-13-35(39(37)62-29-9-7-2)41(55)47-17-22-51(25-27-53)21-16-46-40(34)54/h12-13,36-39,53H,6-11,14-33H2,1-5H3,(H,46,54)(H,47,55)(H,48,56)(H,49,57)(H,50,58)/t36-,37+,38?,39?.
What are the key properties of tert-butyl N-[2-[2-[2-[(1S,11R)-29,30-dibutoxy-20-(2-hydroxyethyl)-2,10,16,24-tetraoxo-3,6,9,17,20,23-hexazatricyclo[23.3.1.111,15]triaconta-14,25-dien-6-yl]ethoxy]ethoxy]ethyl]carbamate?
tert-butyl N-[2-[2-[2-[(1S,11R)-29,30-dibutoxy-20-(2-hydroxyethyl)-2,10,16,24-tetraoxo-3,6,9,17,20,23-hexazatricyclo[23.3.1.111,15]triaconta-14,25-dien-6-yl]ethoxy]ethoxy]ethyl]carbamate has a molecular weight of 894.16 g/mol, XLogP of 1.66, 19 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-[2-[(1S,11R)-29,30-dibutoxy-20-(2-hydroxyethyl)-2,10,16,24-tetraoxo-3,6,9,17,20,23-hexazatricyclo[23.3.1.111,15]triaconta-14,25-dien-6-yl]ethoxy]ethoxy]ethyl]carbamate is sourced from PubChem (CID 90175805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).