(5S,8S)-7-[(2S)-2-cyclohexyl-2-(pyrimidin-2-ylamino)acetyl]-7-azadispiro[3.0.45.14]decane-8-carboxylic acid

C22H30N4O3 — CID 59440993

IUPAC(5S,8S)-7-[(2S)-2-cyclohexyl-2-(pyrimidin-2-ylamino)acetyl]-7-azadispiro[3.0.45.14]decane-8-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](Nc1ncccn1)C1CCCCC1)CC21CCC1
InChIInChI=1S/C22H30N4O3/c27-18(17(15-6-2-1-3-7-15)25-20-23-10-5-11-24-20)26-14-22(12-16(26)19(28)29)13-21(22)8-4-9-21/h5,10-11,15-17H,1-4,6-9,12-14H2,(H,28,29)(H,23,24,25)/t16-,17-,22-/m0/s1
InChIKeyYIIFFKGAJRPZTM-HOIFWPIMSA-N
MW398.51 g/mol
LogP3.08
Rot. Bonds5

About (5S,8S)-7-[(2S)-2-cyclohexyl-2-(pyrimidin-2-ylamino)acetyl]-7-azadispiro[3.0.45.14]decane-8-carboxylic acid

(5S,8S)-7-[(2S)-2-cyclohexyl-2-(pyrimidin-2-ylamino)acetyl]-7-azadispiro[3.0.45.14]decane-8-carboxylic acid (PubChem CID 59440993) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is (5S,8S)-7-[(2S)-2-cyclohexyl-2-(pyrimidin-2-ylamino)acetyl]-7-azadispiro[3.0.45.14]decane-8-carboxylic acid.

Molecular Properties

Compound Name(5S,8S)-7-[(2S)-2-cyclohexyl-2-(pyrimidin-2-ylamino)acetyl]-7-azadispiro[3.0.45.14]decane-8-carboxylic acid
PubChem CID59440993
Molecular FormulaC22H30N4O3
Molecular Weight398.51 g/mol
Exact Mass398.23
IUPAC Name(5S,8S)-7-[(2S)-2-cyclohexyl-2-(pyrimidin-2-ylamino)acetyl]-7-azadispiro[3.0.45.14]decane-8-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](Nc1ncccn1)C1CCCCC1)CC21CCC1
InChIInChI=1S/C22H30N4O3/c27-18(17(15-6-2-1-3-7-15)25-20-23-10-5-11-24-20)26-14-22(12-16(26)19(28)29)13-21(22)8-4-9-21/h5,10-11,15-17H,1-4,6-9,12-14H2,(H,28,29)(H,23,24,25)/t16-,17-,22-/m0/s1
InChIKeyYIIFFKGAJRPZTM-HOIFWPIMSA-N
XLogP3.08
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5S,8S)-7-[(2S)-2-cyclohexyl-2-(pyrimidin-2-ylamino)acetyl]-7-azadispiro[3.0.45.14]decane-8-carboxylic acid?
The IUPAC name of (5S,8S)-7-[(2S)-2-cyclohexyl-2-(pyrimidin-2-ylamino)acetyl]-7-azadispiro[3.0.45.14]decane-8-carboxylic acid (CID 59440993) is (5S,8S)-7-[(2S)-2-cyclohexyl-2-(pyrimidin-2-ylamino)acetyl]-7-azadispiro[3.0.45.14]decane-8-carboxylic acid.
What is the SMILES notation for (5S,8S)-7-[(2S)-2-cyclohexyl-2-(pyrimidin-2-ylamino)acetyl]-7-azadispiro[3.0.45.14]decane-8-carboxylic acid?
The canonical SMILES for (5S,8S)-7-[(2S)-2-cyclohexyl-2-(pyrimidin-2-ylamino)acetyl]-7-azadispiro[3.0.45.14]decane-8-carboxylic acid is O=C(O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](Nc1ncccn1)C1CCCCC1)CC21CCC1.
What is the InChIKey of (5S,8S)-7-[(2S)-2-cyclohexyl-2-(pyrimidin-2-ylamino)acetyl]-7-azadispiro[3.0.45.14]decane-8-carboxylic acid?
The InChIKey is YIIFFKGAJRPZTM-HOIFWPIMSA-N. The full InChI is InChI=1S/C22H30N4O3/c27-18(17(15-6-2-1-3-7-15)25-20-23-10-5-11-24-20)26-14-22(12-16(26)19(28)29)13-21(22)8-4-9-21/h5,10-11,15-17H,1-4,6-9,12-14H2,(H,28,29)(H,23,24,25)/t16-,17-,22-/m0/s1.
What are the key properties of (5S,8S)-7-[(2S)-2-cyclohexyl-2-(pyrimidin-2-ylamino)acetyl]-7-azadispiro[3.0.45.14]decane-8-carboxylic acid?
(5S,8S)-7-[(2S)-2-cyclohexyl-2-(pyrimidin-2-ylamino)acetyl]-7-azadispiro[3.0.45.14]decane-8-carboxylic acid has a molecular weight of 398.51 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8S)-7-[(2S)-2-cyclohexyl-2-(pyrimidin-2-ylamino)acetyl]-7-azadispiro[3.0.45.14]decane-8-carboxylic acid is sourced from PubChem (CID 59440993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).