tert-butyl N-[(2S)-4-methyl-1-oxo-1-(2,5,11,14-tetraoxa-8-azabicyclo[13.4.0]nonadeca-1(19),15,17-trien-8-yl)pentan-2-yl]carbamate

C25H40N2O7 — CID 3073048

IUPACtert-butyl N-[(2S)-4-methyl-1-oxo-1-(2,5,11,14-tetraoxa-8-azabicyclo[13.4.0]nonadeca-1(19),15,17-trien-8-yl)pentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCOCCOc2ccccc2OCCOCC1
InChIInChI=1S/C25H40N2O7/c1-19(2)18-20(26-24(29)34-25(3,4)5)23(28)27-10-12-30-14-16-32-21-8-6-7-9-22(21)33-17-15-31-13-11-27/h6-9,19-20H,10-18H2,1-5H3,(H,26,29)/t20-/m0/s1
InChIKeyISVARYPDBKLVSA-FQEVSTJZSA-N
MW480.60 g/mol
LogP3.26
Rot. Bonds4

About tert-butyl N-[(2S)-4-methyl-1-oxo-1-(2,5,11,14-tetraoxa-8-azabicyclo[13.4.0]nonadeca-1(19),15,17-trien-8-yl)pentan-2-yl]carbamate

tert-butyl N-[(2S)-4-methyl-1-oxo-1-(2,5,11,14-tetraoxa-8-azabicyclo[13.4.0]nonadeca-1(19),15,17-trien-8-yl)pentan-2-yl]carbamate (PubChem CID 3073048) has the molecular formula C25H40N2O7 and a molecular weight of 480.60 g/mol. Its IUPAC name is tert-butyl N-[(2S)-4-methyl-1-oxo-1-(2,5,11,14-tetraoxa-8-azabicyclo[13.4.0]nonadeca-1(19),15,17-trien-8-yl)pentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-4-methyl-1-oxo-1-(2,5,11,14-tetraoxa-8-azabicyclo[13.4.0]nonadeca-1(19),15,17-trien-8-yl)pentan-2-yl]carbamate
PubChem CID3073048
Molecular FormulaC25H40N2O7
Molecular Weight480.60 g/mol
Exact Mass480.28
IUPAC Nametert-butyl N-[(2S)-4-methyl-1-oxo-1-(2,5,11,14-tetraoxa-8-azabicyclo[13.4.0]nonadeca-1(19),15,17-trien-8-yl)pentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCOCCOc2ccccc2OCCOCC1
InChIInChI=1S/C25H40N2O7/c1-19(2)18-20(26-24(29)34-25(3,4)5)23(28)27-10-12-30-14-16-32-21-8-6-7-9-22(21)33-17-15-31-13-11-27/h6-9,19-20H,10-18H2,1-5H3,(H,26,29)/t20-/m0/s1
InChIKeyISVARYPDBKLVSA-FQEVSTJZSA-N
XLogP3.26
TPSA95.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.60
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[(2S)-4-methyl-1-oxo-1-(2,5,11,14-tetraoxa-8-azabicyclo[13.4.0]nonadeca-1(19),15,17-trien-8-yl)pentan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-4-methyl-1-oxo-1-(2,5,11,14-tetraoxa-8-azabicyclo[13.4.0]nonadeca-1(19),15,17-trien-8-yl)pentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-4-methyl-1-oxo-1-(2,5,11,14-tetraoxa-8-azabicyclo[13.4.0]nonadeca-1(19),15,17-trien-8-yl)pentan-2-yl]carbamate (CID 3073048) is tert-butyl N-[(2S)-4-methyl-1-oxo-1-(2,5,11,14-tetraoxa-8-azabicyclo[13.4.0]nonadeca-1(19),15,17-trien-8-yl)pentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-4-methyl-1-oxo-1-(2,5,11,14-tetraoxa-8-azabicyclo[13.4.0]nonadeca-1(19),15,17-trien-8-yl)pentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-4-methyl-1-oxo-1-(2,5,11,14-tetraoxa-8-azabicyclo[13.4.0]nonadeca-1(19),15,17-trien-8-yl)pentan-2-yl]carbamate is CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCOCCOc2ccccc2OCCOCC1.
What is the InChIKey of tert-butyl N-[(2S)-4-methyl-1-oxo-1-(2,5,11,14-tetraoxa-8-azabicyclo[13.4.0]nonadeca-1(19),15,17-trien-8-yl)pentan-2-yl]carbamate?
The InChIKey is ISVARYPDBKLVSA-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H40N2O7/c1-19(2)18-20(26-24(29)34-25(3,4)5)23(28)27-10-12-30-14-16-32-21-8-6-7-9-22(21)33-17-15-31-13-11-27/h6-9,19-20H,10-18H2,1-5H3,(H,26,29)/t20-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-4-methyl-1-oxo-1-(2,5,11,14-tetraoxa-8-azabicyclo[13.4.0]nonadeca-1(19),15,17-trien-8-yl)pentan-2-yl]carbamate?
tert-butyl N-[(2S)-4-methyl-1-oxo-1-(2,5,11,14-tetraoxa-8-azabicyclo[13.4.0]nonadeca-1(19),15,17-trien-8-yl)pentan-2-yl]carbamate has a molecular weight of 480.60 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-4-methyl-1-oxo-1-(2,5,11,14-tetraoxa-8-azabicyclo[13.4.0]nonadeca-1(19),15,17-trien-8-yl)pentan-2-yl]carbamate is sourced from PubChem (CID 3073048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).