9-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]-1-propyl-1,4,9-triazaspiro[5.5]undecane-4-carboxylic acid

C20H36N4O5 — CID 174223447

IUPAC9-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]-1-propyl-1,4,9-triazaspiro[5.5]undecane-4-carboxylic acid
SMILESCCCN1CCN(C(=O)O)CC12CCN(C(=O)N(C)[C@H](C(=O)OC)C(C)C)CC2
InChIInChI=1S/C20H36N4O5/c1-6-9-24-13-12-23(19(27)28)14-20(24)7-10-22(11-8-20)18(26)21(4)16(15(2)3)17(25)29-5/h15-16H,6-14H2,1-5H3,(H,27,28)/t16-/m0/s1
InChIKeyGSIZUWHZJVILCG-INIZCTEOSA-N
MW412.53 g/mol
LogP1.78
Rot. Bonds5

About 9-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]-1-propyl-1,4,9-triazaspiro[5.5]undecane-4-carboxylic acid

9-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]-1-propyl-1,4,9-triazaspiro[5.5]undecane-4-carboxylic acid (PubChem CID 174223447) has the molecular formula C20H36N4O5 and a molecular weight of 412.53 g/mol. Its IUPAC name is 9-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]-1-propyl-1,4,9-triazaspiro[5.5]undecane-4-carboxylic acid.

Molecular Properties

Compound Name9-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]-1-propyl-1,4,9-triazaspiro[5.5]undecane-4-carboxylic acid
PubChem CID174223447
Molecular FormulaC20H36N4O5
Molecular Weight412.53 g/mol
Exact Mass412.27
IUPAC Name9-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]-1-propyl-1,4,9-triazaspiro[5.5]undecane-4-carboxylic acid
SMILESCCCN1CCN(C(=O)O)CC12CCN(C(=O)N(C)[C@H](C(=O)OC)C(C)C)CC2
InChIInChI=1S/C20H36N4O5/c1-6-9-24-13-12-23(19(27)28)14-20(24)7-10-22(11-8-20)18(26)21(4)16(15(2)3)17(25)29-5/h15-16H,6-14H2,1-5H3,(H,27,28)/t16-/m0/s1
InChIKeyGSIZUWHZJVILCG-INIZCTEOSA-N
XLogP1.78
TPSA93.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]-1-propyl-1,4,9-triazaspiro[5.5]undecane-4-carboxylic acid?
The IUPAC name of 9-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]-1-propyl-1,4,9-triazaspiro[5.5]undecane-4-carboxylic acid (CID 174223447) is 9-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]-1-propyl-1,4,9-triazaspiro[5.5]undecane-4-carboxylic acid.
What is the SMILES notation for 9-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]-1-propyl-1,4,9-triazaspiro[5.5]undecane-4-carboxylic acid?
The canonical SMILES for 9-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]-1-propyl-1,4,9-triazaspiro[5.5]undecane-4-carboxylic acid is CCCN1CCN(C(=O)O)CC12CCN(C(=O)N(C)[C@H](C(=O)OC)C(C)C)CC2.
What is the InChIKey of 9-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]-1-propyl-1,4,9-triazaspiro[5.5]undecane-4-carboxylic acid?
The InChIKey is GSIZUWHZJVILCG-INIZCTEOSA-N. The full InChI is InChI=1S/C20H36N4O5/c1-6-9-24-13-12-23(19(27)28)14-20(24)7-10-22(11-8-20)18(26)21(4)16(15(2)3)17(25)29-5/h15-16H,6-14H2,1-5H3,(H,27,28)/t16-/m0/s1.
What are the key properties of 9-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]-1-propyl-1,4,9-triazaspiro[5.5]undecane-4-carboxylic acid?
9-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]-1-propyl-1,4,9-triazaspiro[5.5]undecane-4-carboxylic acid has a molecular weight of 412.53 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]-1-propyl-1,4,9-triazaspiro[5.5]undecane-4-carboxylic acid is sourced from PubChem (CID 174223447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).