(2S,3R)-3-hydroxy-2-(3-oxo-2-azaspiro[4.5]decan-2-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]butanamide

C23H34N2O6 — CID 139390703

IUPAC(2S,3R)-3-hydroxy-2-(3-oxo-2-azaspiro[4.5]decan-2-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]butanamide
SMILESCOc1cc(CNC(=O)[C@H]([C@@H](C)O)N2CC3(CCCCC3)CC2=O)cc(OC)c1OC
InChIInChI=1S/C23H34N2O6/c1-15(26)20(25-14-23(12-19(25)27)8-6-5-7-9-23)22(28)24-13-16-10-17(29-2)21(31-4)18(11-16)30-3/h10-11,15,20,26H,5-9,12-14H2,1-4H3,(H,24,28)/t15-,20+/m1/s1
InChIKeyJBMXDNKZORQOBJ-QRWLVFNGSA-N
MW434.53 g/mol
LogP2.26
Rot. Bonds8

About (2S,3R)-3-hydroxy-2-(3-oxo-2-azaspiro[4.5]decan-2-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]butanamide

(2S,3R)-3-hydroxy-2-(3-oxo-2-azaspiro[4.5]decan-2-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]butanamide (PubChem CID 139390703) has the molecular formula C23H34N2O6 and a molecular weight of 434.53 g/mol. Its IUPAC name is (2S,3R)-3-hydroxy-2-(3-oxo-2-azaspiro[4.5]decan-2-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]butanamide.

Molecular Properties

Compound Name(2S,3R)-3-hydroxy-2-(3-oxo-2-azaspiro[4.5]decan-2-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]butanamide
PubChem CID139390703
Molecular FormulaC23H34N2O6
Molecular Weight434.53 g/mol
Exact Mass434.24
IUPAC Name(2S,3R)-3-hydroxy-2-(3-oxo-2-azaspiro[4.5]decan-2-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]butanamide
SMILESCOc1cc(CNC(=O)[C@H]([C@@H](C)O)N2CC3(CCCCC3)CC2=O)cc(OC)c1OC
InChIInChI=1S/C23H34N2O6/c1-15(26)20(25-14-23(12-19(25)27)8-6-5-7-9-23)22(28)24-13-16-10-17(29-2)21(31-4)18(11-16)30-3/h10-11,15,20,26H,5-9,12-14H2,1-4H3,(H,24,28)/t15-,20+/m1/s1
InChIKeyJBMXDNKZORQOBJ-QRWLVFNGSA-N
XLogP2.26
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.53
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide;hydrochloride
CID 119272316
2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide
CID 122280201
3-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxamide
CID 119943959
N-[3-methyl-1-oxo-1-[(3,4,5-trimethoxyphenyl)methylamino]butan-2-yl]cyclohexanecarboxamide
CID 24595817
(2S)-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide
CID 100721079
N-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2-methylpropanamide
CID 49367786
N-propan-2-yl-3-[(3,4,5-trimethoxyphenyl)methylcarbamoylamino]propanamide
CID 55769134
2-(azocan-1-ium-1-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
CID 8680151
methyl 3-methyl-2-[(3,4,5-trimethoxyphenyl)methylcarbamoylamino]butanoate
CID 3741090
1-(3-fluorophenyl)-N-[(3,4,5-trimethoxyphenyl)methyl]cyclopentane-1-carboxamide
CID 39966851
(2S)-2-amino-3-phenyl-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide;hydrochloride
CID 119272311
2-(3,4-dimethoxyphenyl)-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
CID 9483239

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-hydroxy-2-(3-oxo-2-azaspiro[4.5]decan-2-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]butanamide?
The IUPAC name of (2S,3R)-3-hydroxy-2-(3-oxo-2-azaspiro[4.5]decan-2-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]butanamide (CID 139390703) is (2S,3R)-3-hydroxy-2-(3-oxo-2-azaspiro[4.5]decan-2-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]butanamide.
What is the SMILES notation for (2S,3R)-3-hydroxy-2-(3-oxo-2-azaspiro[4.5]decan-2-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]butanamide?
The canonical SMILES for (2S,3R)-3-hydroxy-2-(3-oxo-2-azaspiro[4.5]decan-2-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]butanamide is COc1cc(CNC(=O)[C@H]([C@@H](C)O)N2CC3(CCCCC3)CC2=O)cc(OC)c1OC.
What is the InChIKey of (2S,3R)-3-hydroxy-2-(3-oxo-2-azaspiro[4.5]decan-2-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]butanamide?
The InChIKey is JBMXDNKZORQOBJ-QRWLVFNGSA-N. The full InChI is InChI=1S/C23H34N2O6/c1-15(26)20(25-14-23(12-19(25)27)8-6-5-7-9-23)22(28)24-13-16-10-17(29-2)21(31-4)18(11-16)30-3/h10-11,15,20,26H,5-9,12-14H2,1-4H3,(H,24,28)/t15-,20+/m1/s1.
What are the key properties of (2S,3R)-3-hydroxy-2-(3-oxo-2-azaspiro[4.5]decan-2-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]butanamide?
(2S,3R)-3-hydroxy-2-(3-oxo-2-azaspiro[4.5]decan-2-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]butanamide has a molecular weight of 434.53 g/mol, XLogP of 2.26, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-hydroxy-2-(3-oxo-2-azaspiro[4.5]decan-2-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]butanamide is sourced from PubChem (CID 139390703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).