(20R,22S)-20-tert-butyl-22-ethyl-17,19,21-trioxa-3,13-diazahexacyclo[11.11.0.02,11.04,9.015,23.018,22]tetracosa-1(24),2,4,6,8,10,15(23)-heptaene-14,16-dione

C25H24N2O5 — CID 10938945

IUPAC(20R,22S)-20-tert-butyl-22-ethyl-17,19,21-trioxa-3,13-diazahexacyclo[11.11.0.02,11.04,9.015,23.018,22]tetracosa-1(24),2,4,6,8,10,15(23)-heptaene-14,16-dione
SMILESCC[C@@]12O[C@@H](C(C)(C)C)OC1OC(=O)c1c2cc2n(c1=O)Cc1cc3ccccc3nc1-2
InChIInChI=1S/C25H24N2O5/c1-5-25-15-11-17-19-14(10-13-8-6-7-9-16(13)26-19)12-27(17)20(28)18(15)21(29)30-23(25)31-22(32-25)24(2,3)4/h6-11,22-23H,5,12H2,1-4H3/t22-,23?,25-/m0/s1
InChIKeyOJQRHUZYEDJTGC-MFXHTCIWSA-N
MW432.48 g/mol
LogP3.95
Rot. Bonds1

About (20R,22S)-20-tert-butyl-22-ethyl-17,19,21-trioxa-3,13-diazahexacyclo[11.11.0.02,11.04,9.015,23.018,22]tetracosa-1(24),2,4,6,8,10,15(23)-heptaene-14,16-dione

(20R,22S)-20-tert-butyl-22-ethyl-17,19,21-trioxa-3,13-diazahexacyclo[11.11.0.02,11.04,9.015,23.018,22]tetracosa-1(24),2,4,6,8,10,15(23)-heptaene-14,16-dione (PubChem CID 10938945) has the molecular formula C25H24N2O5 and a molecular weight of 432.48 g/mol. Its IUPAC name is (20R,22S)-20-tert-butyl-22-ethyl-17,19,21-trioxa-3,13-diazahexacyclo[11.11.0.02,11.04,9.015,23.018,22]tetracosa-1(24),2,4,6,8,10,15(23)-heptaene-14,16-dione.

Molecular Properties

Compound Name(20R,22S)-20-tert-butyl-22-ethyl-17,19,21-trioxa-3,13-diazahexacyclo[11.11.0.02,11.04,9.015,23.018,22]tetracosa-1(24),2,4,6,8,10,15(23)-heptaene-14,16-dione
PubChem CID10938945
Molecular FormulaC25H24N2O5
Molecular Weight432.48 g/mol
Exact Mass432.17
IUPAC Name(20R,22S)-20-tert-butyl-22-ethyl-17,19,21-trioxa-3,13-diazahexacyclo[11.11.0.02,11.04,9.015,23.018,22]tetracosa-1(24),2,4,6,8,10,15(23)-heptaene-14,16-dione
SMILESCC[C@@]12O[C@@H](C(C)(C)C)OC1OC(=O)c1c2cc2n(c1=O)Cc1cc3ccccc3nc1-2
InChIInChI=1S/C25H24N2O5/c1-5-25-15-11-17-19-14(10-13-8-6-7-9-16(13)26-19)12-27(17)20(28)18(15)21(29)30-23(25)31-22(32-25)24(2,3)4/h6-11,22-23H,5,12H2,1-4H3/t22-,23?,25-/m0/s1
InChIKeyOJQRHUZYEDJTGC-MFXHTCIWSA-N
XLogP3.95
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (20R,22S)-20-tert-butyl-22-ethyl-17,19,21-trioxa-3,13-diazahexacyclo[11.11.0.02,11.04,9.015,23.018,22]tetracosa-1(24),2,4,6,8,10,15(23)-heptaene-14,16-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (20R,22S)-20-tert-butyl-22-ethyl-17,19,21-trioxa-3,13-diazahexacyclo[11.11.0.02,11.04,9.015,23.018,22]tetracosa-1(24),2,4,6,8,10,15(23)-heptaene-14,16-dione?
The IUPAC name of (20R,22S)-20-tert-butyl-22-ethyl-17,19,21-trioxa-3,13-diazahexacyclo[11.11.0.02,11.04,9.015,23.018,22]tetracosa-1(24),2,4,6,8,10,15(23)-heptaene-14,16-dione (CID 10938945) is (20R,22S)-20-tert-butyl-22-ethyl-17,19,21-trioxa-3,13-diazahexacyclo[11.11.0.02,11.04,9.015,23.018,22]tetracosa-1(24),2,4,6,8,10,15(23)-heptaene-14,16-dione.
What is the SMILES notation for (20R,22S)-20-tert-butyl-22-ethyl-17,19,21-trioxa-3,13-diazahexacyclo[11.11.0.02,11.04,9.015,23.018,22]tetracosa-1(24),2,4,6,8,10,15(23)-heptaene-14,16-dione?
The canonical SMILES for (20R,22S)-20-tert-butyl-22-ethyl-17,19,21-trioxa-3,13-diazahexacyclo[11.11.0.02,11.04,9.015,23.018,22]tetracosa-1(24),2,4,6,8,10,15(23)-heptaene-14,16-dione is CC[C@@]12O[C@@H](C(C)(C)C)OC1OC(=O)c1c2cc2n(c1=O)Cc1cc3ccccc3nc1-2.
What is the InChIKey of (20R,22S)-20-tert-butyl-22-ethyl-17,19,21-trioxa-3,13-diazahexacyclo[11.11.0.02,11.04,9.015,23.018,22]tetracosa-1(24),2,4,6,8,10,15(23)-heptaene-14,16-dione?
The InChIKey is OJQRHUZYEDJTGC-MFXHTCIWSA-N. The full InChI is InChI=1S/C25H24N2O5/c1-5-25-15-11-17-19-14(10-13-8-6-7-9-16(13)26-19)12-27(17)20(28)18(15)21(29)30-23(25)31-22(32-25)24(2,3)4/h6-11,22-23H,5,12H2,1-4H3/t22-,23?,25-/m0/s1.
What are the key properties of (20R,22S)-20-tert-butyl-22-ethyl-17,19,21-trioxa-3,13-diazahexacyclo[11.11.0.02,11.04,9.015,23.018,22]tetracosa-1(24),2,4,6,8,10,15(23)-heptaene-14,16-dione?
(20R,22S)-20-tert-butyl-22-ethyl-17,19,21-trioxa-3,13-diazahexacyclo[11.11.0.02,11.04,9.015,23.018,22]tetracosa-1(24),2,4,6,8,10,15(23)-heptaene-14,16-dione has a molecular weight of 432.48 g/mol, XLogP of 3.95, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (20R,22S)-20-tert-butyl-22-ethyl-17,19,21-trioxa-3,13-diazahexacyclo[11.11.0.02,11.04,9.015,23.018,22]tetracosa-1(24),2,4,6,8,10,15(23)-heptaene-14,16-dione is sourced from PubChem (CID 10938945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).