[3-[(1S,2R)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxypropyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl morpholine-4-carboxylate

C26H34N6O5 — CID 10029329

IUPAC[3-[(1S,2R)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxypropyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl morpholine-4-carboxylate
SMILESC[C@@H](OCc1ccccc1)[C@@H](NC(=O)C(C)(C)N)c1nnc2cccc(COC(=O)N3CCOCC3)n12
InChIInChI=1S/C26H34N6O5/c1-18(36-16-19-8-5-4-6-9-19)22(28-24(33)26(2,3)27)23-30-29-21-11-7-10-20(32(21)23)17-37-25(34)31-12-14-35-15-13-31/h4-11,18,22H,12-17,27H2,1-3H3,(H,28,33)/t18-,22-/m1/s1
InChIKeyORGKAJXMJBZOBQ-XMSQKQJNSA-N
MW510.60 g/mol
LogP2.20
Rot. Bonds9

About [3-[(1S,2R)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxypropyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl morpholine-4-carboxylate

[3-[(1S,2R)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxypropyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl morpholine-4-carboxylate (PubChem CID 10029329) has the molecular formula C26H34N6O5 and a molecular weight of 510.60 g/mol. Its IUPAC name is [3-[(1S,2R)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxypropyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl morpholine-4-carboxylate.

Molecular Properties

Compound Name[3-[(1S,2R)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxypropyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl morpholine-4-carboxylate
PubChem CID10029329
Molecular FormulaC26H34N6O5
Molecular Weight510.60 g/mol
Exact Mass510.26
IUPAC Name[3-[(1S,2R)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxypropyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl morpholine-4-carboxylate
SMILESC[C@@H](OCc1ccccc1)[C@@H](NC(=O)C(C)(C)N)c1nnc2cccc(COC(=O)N3CCOCC3)n12
InChIInChI=1S/C26H34N6O5/c1-18(36-16-19-8-5-4-6-9-19)22(28-24(33)26(2,3)27)23-30-29-21-11-7-10-20(32(21)23)17-37-25(34)31-12-14-35-15-13-31/h4-11,18,22H,12-17,27H2,1-3H3,(H,28,33)/t18-,22-/m1/s1
InChIKeyORGKAJXMJBZOBQ-XMSQKQJNSA-N
XLogP2.20
TPSA133.31 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.60
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [3-[(1S,2R)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxypropyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl morpholine-4-carboxylate with MolForge

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Related Compounds

EX-1314
CID 72941845
US9670208, Example 195 (S)-4-(3-(methoxy(phenyl)methyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-N-(tetrahydro-2H-pyran-4-yl)pyrimidin-2-amine
CID 118217045
N-[cis-4-(benzyloxy)tetrahydro-2H-pyran-3-yl]-5,7-dimethyl[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide
CID 90648964
[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 N-(2-amino-2-oxoethyl)-N-methylcarbamate
CID 9984582
2-amino-N-[(1S)-1-(6-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide
CID 10248643
2-amino-2-methyl-N-[(1S)-2-phenylmethoxy-1-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]propanamide
CID 10251609
[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[(3,5-difluorophenyl)methoxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-(2-amino-2-oxoethyl)-N-methylcarbamate
CID 10347008
[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl 3-fluoropyrrolidine-1-carboxylate
CID 10391208
[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[(3,5-difluorophenyl)methoxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl morpholine-4-carboxylate
CID 10414702
2-amino-2-methyl-N-[(1S)-1-[5-methyl-7-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-phenylmethoxyethyl]propanamide
CID 10455630
2-amino-N-[1-[6-(2-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-phenylmethoxyethyl]-2-methylpropanamide
CID 21076943
EX-1314 free base
CID 24882668

Frequently Asked Questions

What is the IUPAC name of [3-[(1S,2R)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxypropyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl morpholine-4-carboxylate?
The IUPAC name of [3-[(1S,2R)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxypropyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl morpholine-4-carboxylate (CID 10029329) is [3-[(1S,2R)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxypropyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl morpholine-4-carboxylate.
What is the SMILES notation for [3-[(1S,2R)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxypropyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl morpholine-4-carboxylate?
The canonical SMILES for [3-[(1S,2R)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxypropyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl morpholine-4-carboxylate is C[C@@H](OCc1ccccc1)[C@@H](NC(=O)C(C)(C)N)c1nnc2cccc(COC(=O)N3CCOCC3)n12.
What is the InChIKey of [3-[(1S,2R)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxypropyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl morpholine-4-carboxylate?
The InChIKey is ORGKAJXMJBZOBQ-XMSQKQJNSA-N. The full InChI is InChI=1S/C26H34N6O5/c1-18(36-16-19-8-5-4-6-9-19)22(28-24(33)26(2,3)27)23-30-29-21-11-7-10-20(32(21)23)17-37-25(34)31-12-14-35-15-13-31/h4-11,18,22H,12-17,27H2,1-3H3,(H,28,33)/t18-,22-/m1/s1.
What are the key properties of [3-[(1S,2R)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxypropyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl morpholine-4-carboxylate?
[3-[(1S,2R)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxypropyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl morpholine-4-carboxylate has a molecular weight of 510.60 g/mol, XLogP of 2.20, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(1S,2R)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxypropyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl morpholine-4-carboxylate is sourced from PubChem (CID 10029329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).