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

C25H32N6O5 — CID 10006020

IUPAC[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl morpholine-4-carboxylate
SMILESCC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnc2cccc(COC(=O)N3CCOCC3)n12
InChIInChI=1S/C25H32N6O5/c1-25(2,26)23(32)27-20(17-35-15-18-7-4-3-5-8-18)22-29-28-21-10-6-9-19(31(21)22)16-36-24(33)30-11-13-34-14-12-30/h3-10,20H,11-17,26H2,1-2H3,(H,27,32)/t20-/m1/s1
InChIKeyLEDAAHQIDYHJOW-HXUWFJFHSA-N
MW496.57 g/mol
LogP1.81
Rot. Bonds9

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

[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl morpholine-4-carboxylate (PubChem CID 10006020) has the molecular formula C25H32N6O5 and a molecular weight of 496.57 g/mol. Its IUPAC name is [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl morpholine-4-carboxylate.

Molecular Properties

Compound Name[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl morpholine-4-carboxylate
PubChem CID10006020
Molecular FormulaC25H32N6O5
Molecular Weight496.57 g/mol
Exact Mass496.24
IUPAC Name[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl morpholine-4-carboxylate
SMILESCC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnc2cccc(COC(=O)N3CCOCC3)n12
InChIInChI=1S/C25H32N6O5/c1-25(2,26)23(32)27-20(17-35-15-18-7-4-3-5-8-18)22-29-28-21-10-6-9-19(31(21)22)16-36-24(33)30-11-13-34-14-12-30/h3-10,20H,11-17,26H2,1-2H3,(H,27,32)/t20-/m1/s1
InChIKeyLEDAAHQIDYHJOW-HXUWFJFHSA-N
XLogP1.81
TPSA133.31 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.57
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl morpholine-4-carboxylate?
The IUPAC name of [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl morpholine-4-carboxylate (CID 10006020) is [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl morpholine-4-carboxylate.
What is the SMILES notation for [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl morpholine-4-carboxylate?
The canonical SMILES for [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl morpholine-4-carboxylate is CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnc2cccc(COC(=O)N3CCOCC3)n12.
What is the InChIKey of [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl morpholine-4-carboxylate?
The InChIKey is LEDAAHQIDYHJOW-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H32N6O5/c1-25(2,26)23(32)27-20(17-35-15-18-7-4-3-5-8-18)22-29-28-21-10-6-9-19(31(21)22)16-36-24(33)30-11-13-34-14-12-30/h3-10,20H,11-17,26H2,1-2H3,(H,27,32)/t20-/m1/s1.
What are the key properties of [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl morpholine-4-carboxylate?
[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl morpholine-4-carboxylate has a molecular weight of 496.57 g/mol, XLogP of 1.81, 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-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl morpholine-4-carboxylate is sourced from PubChem (CID 10006020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).