(1S,6S,8R,14R,21S)-8,21-dimethyl-10,23-diazapentacyclo[17.7.1.16,10.023,27.014,28]octacosane-7,20-dione

C28H46N2O2 — CID 101059622

IUPAC(1S,6S,8R,14R,21S)-8,21-dimethyl-10,23-diazapentacyclo[17.7.1.16,10.023,27.014,28]octacosane-7,20-dione
SMILESC[C@@H]1CN2CCC[C@H]3CCCCC4C(=O)[C@@H](C)CN5CCC[C@H](CCCC[C@H](C1=O)C32)C45
InChIInChI=1S/C28H46N2O2/c1-19-17-29-15-7-11-21-9-4-6-14-24-26-22(10-3-5-13-23(25(21)29)27(19)31)12-8-16-30(26)18-20(2)28(24)32/h19-26H,3-18H2,1-2H3/t19-,20+,21-,22+,23+,24?,25?,26?/m1/s1
InChIKeyYKNIULAEVHRRHX-LNAHNYGHSA-N
MW442.69 g/mol
LogP4.95
Rot. Bonds

About (1S,6S,8R,14R,21S)-8,21-dimethyl-10,23-diazapentacyclo[17.7.1.16,10.023,27.014,28]octacosane-7,20-dione

(1S,6S,8R,14R,21S)-8,21-dimethyl-10,23-diazapentacyclo[17.7.1.16,10.023,27.014,28]octacosane-7,20-dione (PubChem CID 101059622) has the molecular formula C28H46N2O2 and a molecular weight of 442.69 g/mol. Its IUPAC name is (1S,6S,8R,14R,21S)-8,21-dimethyl-10,23-diazapentacyclo[17.7.1.16,10.023,27.014,28]octacosane-7,20-dione.

Molecular Properties

Compound Name(1S,6S,8R,14R,21S)-8,21-dimethyl-10,23-diazapentacyclo[17.7.1.16,10.023,27.014,28]octacosane-7,20-dione
PubChem CID101059622
Molecular FormulaC28H46N2O2
Molecular Weight442.69 g/mol
Exact Mass442.36
IUPAC Name(1S,6S,8R,14R,21S)-8,21-dimethyl-10,23-diazapentacyclo[17.7.1.16,10.023,27.014,28]octacosane-7,20-dione
SMILESC[C@@H]1CN2CCC[C@H]3CCCCC4C(=O)[C@@H](C)CN5CCC[C@H](CCCC[C@H](C1=O)C32)C45
InChIInChI=1S/C28H46N2O2/c1-19-17-29-15-7-11-21-9-4-6-14-24-26-22(10-3-5-13-23(25(21)29)27(19)31)12-8-16-30(26)18-20(2)28(24)32/h19-26H,3-18H2,1-2H3/t19-,20+,21-,22+,23+,24?,25?,26?/m1/s1
InChIKeyYKNIULAEVHRRHX-LNAHNYGHSA-N
XLogP4.95
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.69
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,6S,8R,14R,21S)-8,21-dimethyl-10,23-diazapentacyclo[17.7.1.16,10.023,27.014,28]octacosane-7,20-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,6S,8R,14R,21S)-8,21-dimethyl-10,23-diazapentacyclo[17.7.1.16,10.023,27.014,28]octacosane-7,20-dione?
The IUPAC name of (1S,6S,8R,14R,21S)-8,21-dimethyl-10,23-diazapentacyclo[17.7.1.16,10.023,27.014,28]octacosane-7,20-dione (CID 101059622) is (1S,6S,8R,14R,21S)-8,21-dimethyl-10,23-diazapentacyclo[17.7.1.16,10.023,27.014,28]octacosane-7,20-dione.
What is the SMILES notation for (1S,6S,8R,14R,21S)-8,21-dimethyl-10,23-diazapentacyclo[17.7.1.16,10.023,27.014,28]octacosane-7,20-dione?
The canonical SMILES for (1S,6S,8R,14R,21S)-8,21-dimethyl-10,23-diazapentacyclo[17.7.1.16,10.023,27.014,28]octacosane-7,20-dione is C[C@@H]1CN2CCC[C@H]3CCCCC4C(=O)[C@@H](C)CN5CCC[C@H](CCCC[C@H](C1=O)C32)C45.
What is the InChIKey of (1S,6S,8R,14R,21S)-8,21-dimethyl-10,23-diazapentacyclo[17.7.1.16,10.023,27.014,28]octacosane-7,20-dione?
The InChIKey is YKNIULAEVHRRHX-LNAHNYGHSA-N. The full InChI is InChI=1S/C28H46N2O2/c1-19-17-29-15-7-11-21-9-4-6-14-24-26-22(10-3-5-13-23(25(21)29)27(19)31)12-8-16-30(26)18-20(2)28(24)32/h19-26H,3-18H2,1-2H3/t19-,20+,21-,22+,23+,24?,25?,26?/m1/s1.
What are the key properties of (1S,6S,8R,14R,21S)-8,21-dimethyl-10,23-diazapentacyclo[17.7.1.16,10.023,27.014,28]octacosane-7,20-dione?
(1S,6S,8R,14R,21S)-8,21-dimethyl-10,23-diazapentacyclo[17.7.1.16,10.023,27.014,28]octacosane-7,20-dione has a molecular weight of 442.69 g/mol, XLogP of 4.95, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S,8R,14R,21S)-8,21-dimethyl-10,23-diazapentacyclo[17.7.1.16,10.023,27.014,28]octacosane-7,20-dione is sourced from PubChem (CID 101059622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).