tert-butyl N-[2-[[(14S)-17-methoxy-14-methyl-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaen-16-yl]oxy]ethyl]carbamate

C27H32N2O6 — CID 176792533

IUPACtert-butyl N-[2-[[(14S)-17-methoxy-14-methyl-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaen-16-yl]oxy]ethyl]carbamate
SMILESCOc1ccc2c(c1OCCNC(=O)OC(C)(C)C)[C@H](C)N1CCc3cc4c(cc3C1=C2)OCO4
InChIInChI=1S/C27H32N2O6/c1-16-24-18(6-7-21(31-5)25(24)32-11-9-28-26(30)35-27(2,3)4)12-20-19-14-23-22(33-15-34-23)13-17(19)8-10-29(16)20/h6-7,12-14,16H,8-11,15H2,1-5H3,(H,28,30)/t16-/m0/s1
InChIKeyKOOYCTKKTNPLCR-INIZCTEOSA-N
MW480.56 g/mol
LogP4.76
Rot. Bonds5

About tert-butyl N-[2-[[(14S)-17-methoxy-14-methyl-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaen-16-yl]oxy]ethyl]carbamate

tert-butyl N-[2-[[(14S)-17-methoxy-14-methyl-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaen-16-yl]oxy]ethyl]carbamate (PubChem CID 176792533) has the molecular formula C27H32N2O6 and a molecular weight of 480.56 g/mol. Its IUPAC name is tert-butyl N-[2-[[(14S)-17-methoxy-14-methyl-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaen-16-yl]oxy]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[(14S)-17-methoxy-14-methyl-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaen-16-yl]oxy]ethyl]carbamate
PubChem CID176792533
Molecular FormulaC27H32N2O6
Molecular Weight480.56 g/mol
Exact Mass480.23
IUPAC Nametert-butyl N-[2-[[(14S)-17-methoxy-14-methyl-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaen-16-yl]oxy]ethyl]carbamate
SMILESCOc1ccc2c(c1OCCNC(=O)OC(C)(C)C)[C@H](C)N1CCc3cc4c(cc3C1=C2)OCO4
InChIInChI=1S/C27H32N2O6/c1-16-24-18(6-7-21(31-5)25(24)32-11-9-28-26(30)35-27(2,3)4)12-20-19-14-23-22(33-15-34-23)13-17(19)8-10-29(16)20/h6-7,12-14,16H,8-11,15H2,1-5H3,(H,28,30)/t16-/m0/s1
InChIKeyKOOYCTKKTNPLCR-INIZCTEOSA-N
XLogP4.76
TPSA78.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.56
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-[[(14S)-17-methoxy-14-methyl-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaen-16-yl]oxy]ethyl]carbamate with MolForge

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Related Compounds

(14S)-16-(3-bromopropoxy)-17-methoxy-14-methyl-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene
CID 176792346
(14S)-16-(6-chlorohexoxy)-17-methoxy-14-methyl-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene
CID 176792552
(14S)-17-methoxy-14-methyl-16-(2-phenylethoxy)-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene
CID 176792773
(14R)-17-methoxy-14-methyl-16-(4-phenoxybutoxy)-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene
CID 176792535
16-(6-chlorohexoxy)-17-methoxy-14-(trichloromethyl)-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene
CID 176792321
(14S)-16-butoxy-17-methoxy-14-(trichloromethyl)-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene
CID 176792599
(14S)-16-hexoxy-17-methoxy-14-(trichloromethyl)-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene
CID 176792479
(14S)-16-(2-ethylbutoxy)-17-methoxy-14-(trichloromethyl)-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene
CID 176792686
17-methoxy-16-prop-2-enoxy-14-(trichloromethyl)-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene
CID 176792427
(14R)-14-methyl-5,7,17,19-tetraoxa-13-azahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-1(24),2,4(8),9,15(23),16(20),21-heptaene
CID 176792372
(14S)-14-cyclopentyl-17-methoxy-16-(trideuteriomethoxy)-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene
CID 176792720
16-(3-fluoropropoxy)-17-methoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene
CID 176792367

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[(14S)-17-methoxy-14-methyl-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaen-16-yl]oxy]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[(14S)-17-methoxy-14-methyl-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaen-16-yl]oxy]ethyl]carbamate (CID 176792533) is tert-butyl N-[2-[[(14S)-17-methoxy-14-methyl-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaen-16-yl]oxy]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[(14S)-17-methoxy-14-methyl-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaen-16-yl]oxy]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[(14S)-17-methoxy-14-methyl-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaen-16-yl]oxy]ethyl]carbamate is COc1ccc2c(c1OCCNC(=O)OC(C)(C)C)[C@H](C)N1CCc3cc4c(cc3C1=C2)OCO4.
What is the InChIKey of tert-butyl N-[2-[[(14S)-17-methoxy-14-methyl-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaen-16-yl]oxy]ethyl]carbamate?
The InChIKey is KOOYCTKKTNPLCR-INIZCTEOSA-N. The full InChI is InChI=1S/C27H32N2O6/c1-16-24-18(6-7-21(31-5)25(24)32-11-9-28-26(30)35-27(2,3)4)12-20-19-14-23-22(33-15-34-23)13-17(19)8-10-29(16)20/h6-7,12-14,16H,8-11,15H2,1-5H3,(H,28,30)/t16-/m0/s1.
What are the key properties of tert-butyl N-[2-[[(14S)-17-methoxy-14-methyl-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaen-16-yl]oxy]ethyl]carbamate?
tert-butyl N-[2-[[(14S)-17-methoxy-14-methyl-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaen-16-yl]oxy]ethyl]carbamate has a molecular weight of 480.56 g/mol, XLogP of 4.76, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[(14S)-17-methoxy-14-methyl-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaen-16-yl]oxy]ethyl]carbamate is sourced from PubChem (CID 176792533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).