(2R,3S,6S)-5-[(2S)-2-cyclohexyl-2-(pyrimidin-2-ylamino)acetyl]-2-ethyl-5-azaspiro[2.4]heptane-6-carboxylic acid

C21H30N4O3 — CID 70861124

IUPAC(2R,3S,6S)-5-[(2S)-2-cyclohexyl-2-(pyrimidin-2-ylamino)acetyl]-2-ethyl-5-azaspiro[2.4]heptane-6-carboxylic acid
SMILESCC[C@@H]1C[C@]12C[C@@H](C(=O)O)N(C(=O)[C@@H](Nc1ncccn1)C1CCCCC1)C2
InChIInChI=1S/C21H30N4O3/c1-2-15-11-21(15)12-16(19(27)28)25(13-21)18(26)17(14-7-4-3-5-8-14)24-20-22-9-6-10-23-20/h6,9-10,14-17H,2-5,7-8,11-13H2,1H3,(H,27,28)(H,22,23,24)/t15-,16+,17+,21-/m1/s1
InChIKeyAEBIWUPDLWFYDB-MXTNKPTQSA-N
MW386.50 g/mol
LogP2.94
Rot. Bonds6

About (2R,3S,6S)-5-[(2S)-2-cyclohexyl-2-(pyrimidin-2-ylamino)acetyl]-2-ethyl-5-azaspiro[2.4]heptane-6-carboxylic acid

(2R,3S,6S)-5-[(2S)-2-cyclohexyl-2-(pyrimidin-2-ylamino)acetyl]-2-ethyl-5-azaspiro[2.4]heptane-6-carboxylic acid (PubChem CID 70861124) has the molecular formula C21H30N4O3 and a molecular weight of 386.50 g/mol. Its IUPAC name is (2R,3S,6S)-5-[(2S)-2-cyclohexyl-2-(pyrimidin-2-ylamino)acetyl]-2-ethyl-5-azaspiro[2.4]heptane-6-carboxylic acid.

Molecular Properties

Compound Name(2R,3S,6S)-5-[(2S)-2-cyclohexyl-2-(pyrimidin-2-ylamino)acetyl]-2-ethyl-5-azaspiro[2.4]heptane-6-carboxylic acid
PubChem CID70861124
Molecular FormulaC21H30N4O3
Molecular Weight386.50 g/mol
Exact Mass386.23
IUPAC Name(2R,3S,6S)-5-[(2S)-2-cyclohexyl-2-(pyrimidin-2-ylamino)acetyl]-2-ethyl-5-azaspiro[2.4]heptane-6-carboxylic acid
SMILESCC[C@@H]1C[C@]12C[C@@H](C(=O)O)N(C(=O)[C@@H](Nc1ncccn1)C1CCCCC1)C2
InChIInChI=1S/C21H30N4O3/c1-2-15-11-21(15)12-16(19(27)28)25(13-21)18(26)17(14-7-4-3-5-8-14)24-20-22-9-6-10-23-20/h6,9-10,14-17H,2-5,7-8,11-13H2,1H3,(H,27,28)(H,22,23,24)/t15-,16+,17+,21-/m1/s1
InChIKeyAEBIWUPDLWFYDB-MXTNKPTQSA-N
XLogP2.94
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,6S)-5-[(2S)-2-cyclohexyl-2-(pyrimidin-2-ylamino)acetyl]-2-ethyl-5-azaspiro[2.4]heptane-6-carboxylic acid?
The IUPAC name of (2R,3S,6S)-5-[(2S)-2-cyclohexyl-2-(pyrimidin-2-ylamino)acetyl]-2-ethyl-5-azaspiro[2.4]heptane-6-carboxylic acid (CID 70861124) is (2R,3S,6S)-5-[(2S)-2-cyclohexyl-2-(pyrimidin-2-ylamino)acetyl]-2-ethyl-5-azaspiro[2.4]heptane-6-carboxylic acid.
What is the SMILES notation for (2R,3S,6S)-5-[(2S)-2-cyclohexyl-2-(pyrimidin-2-ylamino)acetyl]-2-ethyl-5-azaspiro[2.4]heptane-6-carboxylic acid?
The canonical SMILES for (2R,3S,6S)-5-[(2S)-2-cyclohexyl-2-(pyrimidin-2-ylamino)acetyl]-2-ethyl-5-azaspiro[2.4]heptane-6-carboxylic acid is CC[C@@H]1C[C@]12C[C@@H](C(=O)O)N(C(=O)[C@@H](Nc1ncccn1)C1CCCCC1)C2.
What is the InChIKey of (2R,3S,6S)-5-[(2S)-2-cyclohexyl-2-(pyrimidin-2-ylamino)acetyl]-2-ethyl-5-azaspiro[2.4]heptane-6-carboxylic acid?
The InChIKey is AEBIWUPDLWFYDB-MXTNKPTQSA-N. The full InChI is InChI=1S/C21H30N4O3/c1-2-15-11-21(15)12-16(19(27)28)25(13-21)18(26)17(14-7-4-3-5-8-14)24-20-22-9-6-10-23-20/h6,9-10,14-17H,2-5,7-8,11-13H2,1H3,(H,27,28)(H,22,23,24)/t15-,16+,17+,21-/m1/s1.
What are the key properties of (2R,3S,6S)-5-[(2S)-2-cyclohexyl-2-(pyrimidin-2-ylamino)acetyl]-2-ethyl-5-azaspiro[2.4]heptane-6-carboxylic acid?
(2R,3S,6S)-5-[(2S)-2-cyclohexyl-2-(pyrimidin-2-ylamino)acetyl]-2-ethyl-5-azaspiro[2.4]heptane-6-carboxylic acid has a molecular weight of 386.50 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,6S)-5-[(2S)-2-cyclohexyl-2-(pyrimidin-2-ylamino)acetyl]-2-ethyl-5-azaspiro[2.4]heptane-6-carboxylic acid is sourced from PubChem (CID 70861124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).