tert-butyl N-[2-(40,41-dihydroxy-5,13-dioxo-3,15-dioxa-6,9,12-triazahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1(32),2(29),16(21),17,19,23,25,27(41),30,34(40),35,37-dodecaen-9-yl)ethyl]carbamate

C43H50N4O8 — CID 10818855

IUPACtert-butyl N-[2-(40,41-dihydroxy-5,13-dioxo-3,15-dioxa-6,9,12-triazahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1(32),2(29),16(21),17,19,23,25,27(41),30,34(40),35,37-dodecaen-9-yl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCN1CCNC(=O)COc2c3cccc2Cc2cccc(c2O)Cc2cccc(c2OCC(=O)NCC1)Cc1cccc(c1O)C3
InChIInChI=1S/C43H50N4O8/c1-43(2,3)55-42(52)46-18-21-47-19-16-44-36(48)26-53-40-32-12-6-14-34(40)24-30-10-5-11-31(39(30)51)25-35-15-7-13-33(41(35)54-27-37(49)45-17-20-47)23-29-9-4-8-28(22-32)38(29)50/h4-15,50-51H,16-27H2,1-3H3,(H,44,48)(H,45,49)(H,46,52)
InChIKeyOIFOZFGGZLFQJT-UHFFFAOYSA-N
MW750.89 g/mol
LogP4.60
Rot. Bonds3

About tert-butyl N-[2-(40,41-dihydroxy-5,13-dioxo-3,15-dioxa-6,9,12-triazahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1(32),2(29),16(21),17,19,23,25,27(41),30,34(40),35,37-dodecaen-9-yl)ethyl]carbamate

tert-butyl N-[2-(40,41-dihydroxy-5,13-dioxo-3,15-dioxa-6,9,12-triazahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1(32),2(29),16(21),17,19,23,25,27(41),30,34(40),35,37-dodecaen-9-yl)ethyl]carbamate (PubChem CID 10818855) has the molecular formula C43H50N4O8 and a molecular weight of 750.89 g/mol. Its IUPAC name is tert-butyl N-[2-(40,41-dihydroxy-5,13-dioxo-3,15-dioxa-6,9,12-triazahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1(32),2(29),16(21),17,19,23,25,27(41),30,34(40),35,37-dodecaen-9-yl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(40,41-dihydroxy-5,13-dioxo-3,15-dioxa-6,9,12-triazahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1(32),2(29),16(21),17,19,23,25,27(41),30,34(40),35,37-dodecaen-9-yl)ethyl]carbamate
PubChem CID10818855
Molecular FormulaC43H50N4O8
Molecular Weight750.89 g/mol
Exact Mass750.36
IUPAC Nametert-butyl N-[2-(40,41-dihydroxy-5,13-dioxo-3,15-dioxa-6,9,12-triazahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1(32),2(29),16(21),17,19,23,25,27(41),30,34(40),35,37-dodecaen-9-yl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCN1CCNC(=O)COc2c3cccc2Cc2cccc(c2O)Cc2cccc(c2OCC(=O)NCC1)Cc1cccc(c1O)C3
InChIInChI=1S/C43H50N4O8/c1-43(2,3)55-42(52)46-18-21-47-19-16-44-36(48)26-53-40-32-12-6-14-34(40)24-30-10-5-11-31(39(30)51)25-35-15-7-13-33(41(35)54-27-37(49)45-17-20-47)23-29-9-4-8-28(22-32)38(29)50/h4-15,50-51H,16-27H2,1-3H3,(H,44,48)(H,45,49)(H,46,52)
InChIKeyOIFOZFGGZLFQJT-UHFFFAOYSA-N
XLogP4.60
TPSA158.69 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500750.89
LogP ≤ 54.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-(40,41-dihydroxy-5,13-dioxo-3,15-dioxa-6,9,12-triazahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1(32),2(29),16(21),17,19,23,25,27(41),30,34(40),35,37-dodecaen-9-yl)ethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(40,41-dihydroxy-5,13-dioxo-3,15-dioxa-6,9,12-triazahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1(32),2(29),16(21),17,19,23,25,27(41),30,34(40),35,37-dodecaen-9-yl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(40,41-dihydroxy-5,13-dioxo-3,15-dioxa-6,9,12-triazahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1(32),2(29),16(21),17,19,23,25,27(41),30,34(40),35,37-dodecaen-9-yl)ethyl]carbamate (CID 10818855) is tert-butyl N-[2-(40,41-dihydroxy-5,13-dioxo-3,15-dioxa-6,9,12-triazahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1(32),2(29),16(21),17,19,23,25,27(41),30,34(40),35,37-dodecaen-9-yl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(40,41-dihydroxy-5,13-dioxo-3,15-dioxa-6,9,12-triazahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1(32),2(29),16(21),17,19,23,25,27(41),30,34(40),35,37-dodecaen-9-yl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(40,41-dihydroxy-5,13-dioxo-3,15-dioxa-6,9,12-triazahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1(32),2(29),16(21),17,19,23,25,27(41),30,34(40),35,37-dodecaen-9-yl)ethyl]carbamate is CC(C)(C)OC(=O)NCCN1CCNC(=O)COc2c3cccc2Cc2cccc(c2O)Cc2cccc(c2OCC(=O)NCC1)Cc1cccc(c1O)C3.
What is the InChIKey of tert-butyl N-[2-(40,41-dihydroxy-5,13-dioxo-3,15-dioxa-6,9,12-triazahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1(32),2(29),16(21),17,19,23,25,27(41),30,34(40),35,37-dodecaen-9-yl)ethyl]carbamate?
The InChIKey is OIFOZFGGZLFQJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H50N4O8/c1-43(2,3)55-42(52)46-18-21-47-19-16-44-36(48)26-53-40-32-12-6-14-34(40)24-30-10-5-11-31(39(30)51)25-35-15-7-13-33(41(35)54-27-37(49)45-17-20-47)23-29-9-4-8-28(22-32)38(29)50/h4-15,50-51H,16-27H2,1-3H3,(H,44,48)(H,45,49)(H,46,52).
What are the key properties of tert-butyl N-[2-(40,41-dihydroxy-5,13-dioxo-3,15-dioxa-6,9,12-triazahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1(32),2(29),16(21),17,19,23,25,27(41),30,34(40),35,37-dodecaen-9-yl)ethyl]carbamate?
tert-butyl N-[2-(40,41-dihydroxy-5,13-dioxo-3,15-dioxa-6,9,12-triazahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1(32),2(29),16(21),17,19,23,25,27(41),30,34(40),35,37-dodecaen-9-yl)ethyl]carbamate has a molecular weight of 750.89 g/mol, XLogP of 4.60, 3 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(40,41-dihydroxy-5,13-dioxo-3,15-dioxa-6,9,12-triazahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1(32),2(29),16(21),17,19,23,25,27(41),30,34(40),35,37-dodecaen-9-yl)ethyl]carbamate is sourced from PubChem (CID 10818855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).