[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methoxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl morpholine-4-carboxylate;methane

C29H46N6O5 — CID 162198643

IUPAC[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methoxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl morpholine-4-carboxylate;methane
SMILESC.CC(C)(N)C(=O)N[C@H](COC[C@H]1CC[C@H]2C[C@@H]1C2(C)C)c1nnc2cccc(COC(=O)N3CCOCC3)n12
InChIInChI=1S/C28H42N6O5.CH4/c1-27(2)19-9-8-18(21(27)14-19)15-38-17-22(30-25(35)28(3,4)29)24-32-31-23-7-5-6-20(34(23)24)16-39-26(36)33-10-12-37-13-11-33;/h5-7,18-19,21-22H,8-17,29H2,1-4H3,(H,30,35);1H4/t18-,19+,21+,22-;/m1./s1
InChIKeyZRHAFYOAHYZHCG-DEJTWFFPSA-N
MW558.72 g/mol
LogP3.32
Rot. Bonds9

About [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methoxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl morpholine-4-carboxylate;methane

[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methoxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl morpholine-4-carboxylate;methane (PubChem CID 162198643) has the molecular formula C29H46N6O5 and a molecular weight of 558.72 g/mol. Its IUPAC name is [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methoxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl morpholine-4-carboxylate;methane.

Molecular Properties

Compound Name[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methoxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl morpholine-4-carboxylate;methane
PubChem CID162198643
Molecular FormulaC29H46N6O5
Molecular Weight558.72 g/mol
Exact Mass558.35
IUPAC Name[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methoxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl morpholine-4-carboxylate;methane
SMILESC.CC(C)(N)C(=O)N[C@H](COC[C@H]1CC[C@H]2C[C@@H]1C2(C)C)c1nnc2cccc(COC(=O)N3CCOCC3)n12
InChIInChI=1S/C28H42N6O5.CH4/c1-27(2)19-9-8-18(21(27)14-19)15-38-17-22(30-25(35)28(3,4)29)24-32-31-23-7-5-6-20(34(23)24)16-39-26(36)33-10-12-37-13-11-33;/h5-7,18-19,21-22H,8-17,29H2,1-4H3,(H,30,35);1H4/t18-,19+,21+,22-;/m1./s1
InChIKeyZRHAFYOAHYZHCG-DEJTWFFPSA-N
XLogP3.32
TPSA133.31 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.72
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methoxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl morpholine-4-carboxylate;methane with MolForge

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Related Compounds

[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-(1-cyclopentylethoxy)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl morpholine-4-carboxylate
CID 58784233
[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[(2,4-difluorophenyl)methoxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl morpholine-4-carboxylate;methane
CID 158969662
[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl thiomorpholine-4-carboxylate;methane
CID 158565574
2-amino-2-methyl-N-[(1S)-1-[5-(3-morpholin-4-yl-3-oxopropyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-phenylmethoxyethyl]propanamide;methane
CID 161186088
[3-[1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl morpholine-4-carboxylate;methane
CID 158815770
[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-yl]methyl morpholine-4-carboxylate;methane
CID 159742761
[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-(oxan-4-yl)carbamate
CID 58784145
[3-[1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl 2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 58784160
[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl 3-oxopiperazine-1-carboxylate
CID 58784008
[3-[1-[[3-(diethylamino)cyclobutyl]sulfonylamino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl morpholine-4-carboxylate
CID 69275244
[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[(3-methylphenyl)methoxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N,N-dimethylcarbamate;methane
CID 160981592
2-amino-N-[(1S)-1-[5-(hydroxymethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-[(2-phenylphenyl)methoxy]ethyl]-2-methylpropanamide;methane
CID 161402236

Frequently Asked Questions

What is the IUPAC name of [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methoxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl morpholine-4-carboxylate;methane?
The IUPAC name of [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methoxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl morpholine-4-carboxylate;methane (CID 162198643) is [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methoxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl morpholine-4-carboxylate;methane.
What is the SMILES notation for [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methoxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl morpholine-4-carboxylate;methane?
The canonical SMILES for [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methoxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl morpholine-4-carboxylate;methane is C.CC(C)(N)C(=O)N[C@H](COC[C@H]1CC[C@H]2C[C@@H]1C2(C)C)c1nnc2cccc(COC(=O)N3CCOCC3)n12.
What is the InChIKey of [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methoxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl morpholine-4-carboxylate;methane?
The InChIKey is ZRHAFYOAHYZHCG-DEJTWFFPSA-N. The full InChI is InChI=1S/C28H42N6O5.CH4/c1-27(2)19-9-8-18(21(27)14-19)15-38-17-22(30-25(35)28(3,4)29)24-32-31-23-7-5-6-20(34(23)24)16-39-26(36)33-10-12-37-13-11-33;/h5-7,18-19,21-22H,8-17,29H2,1-4H3,(H,30,35);1H4/t18-,19+,21+,22-;/m1./s1.
What are the key properties of [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methoxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl morpholine-4-carboxylate;methane?
[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methoxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl morpholine-4-carboxylate;methane has a molecular weight of 558.72 g/mol, XLogP of 3.32, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methoxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl morpholine-4-carboxylate;methane is sourced from PubChem (CID 162198643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).