[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[(2-methylphenyl)methoxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-methoxy-N-methylcarbamate

C24H32N6O5 — CID 58783956

IUPAC[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[(2-methylphenyl)methoxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-methoxy-N-methylcarbamate
SMILESCON(C)C(=O)OCc1cccc2nnc([C@@H](COCc3ccccc3C)NC(=O)C(C)(C)N)n12
InChIInChI=1S/C24H32N6O5/c1-16-9-6-7-10-17(16)13-34-15-19(26-22(31)24(2,3)25)21-28-27-20-12-8-11-18(30(20)21)14-35-23(32)29(4)33-5/h6-12,19H,13-15,25H2,1-5H3,(H,26,31)/t19-/m1/s1
InChIKeyKHQPOXKHDWVCLC-LJQANCHMSA-N
MW484.56 g/mol
LogP2.28
Rot. Bonds10

About [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[(2-methylphenyl)methoxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-methoxy-N-methylcarbamate

[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[(2-methylphenyl)methoxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-methoxy-N-methylcarbamate (PubChem CID 58783956) has the molecular formula C24H32N6O5 and a molecular weight of 484.56 g/mol. Its IUPAC name is [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[(2-methylphenyl)methoxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-methoxy-N-methylcarbamate.

Molecular Properties

Compound Name[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[(2-methylphenyl)methoxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-methoxy-N-methylcarbamate
PubChem CID58783956
Molecular FormulaC24H32N6O5
Molecular Weight484.56 g/mol
Exact Mass484.24
IUPAC Name[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[(2-methylphenyl)methoxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-methoxy-N-methylcarbamate
SMILESCON(C)C(=O)OCc1cccc2nnc([C@@H](COCc3ccccc3C)NC(=O)C(C)(C)N)n12
InChIInChI=1S/C24H32N6O5/c1-16-9-6-7-10-17(16)13-34-15-19(26-22(31)24(2,3)25)21-28-27-20-12-8-11-18(30(20)21)14-35-23(32)29(4)33-5/h6-12,19H,13-15,25H2,1-5H3,(H,26,31)/t19-/m1/s1
InChIKeyKHQPOXKHDWVCLC-LJQANCHMSA-N
XLogP2.28
TPSA133.31 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[(2-methylphenyl)methoxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-methoxy-N-methylcarbamate?
The IUPAC name of [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[(2-methylphenyl)methoxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-methoxy-N-methylcarbamate (CID 58783956) is [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[(2-methylphenyl)methoxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-methoxy-N-methylcarbamate.
What is the SMILES notation for [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[(2-methylphenyl)methoxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-methoxy-N-methylcarbamate?
The canonical SMILES for [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[(2-methylphenyl)methoxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-methoxy-N-methylcarbamate is CON(C)C(=O)OCc1cccc2nnc([C@@H](COCc3ccccc3C)NC(=O)C(C)(C)N)n12.
What is the InChIKey of [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[(2-methylphenyl)methoxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-methoxy-N-methylcarbamate?
The InChIKey is KHQPOXKHDWVCLC-LJQANCHMSA-N. The full InChI is InChI=1S/C24H32N6O5/c1-16-9-6-7-10-17(16)13-34-15-19(26-22(31)24(2,3)25)21-28-27-20-12-8-11-18(30(20)21)14-35-23(32)29(4)33-5/h6-12,19H,13-15,25H2,1-5H3,(H,26,31)/t19-/m1/s1.
What are the key properties of [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[(2-methylphenyl)methoxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-methoxy-N-methylcarbamate?
[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[(2-methylphenyl)methoxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-methoxy-N-methylcarbamate has a molecular weight of 484.56 g/mol, XLogP of 2.28, 10 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-[(2-methylphenyl)methoxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-methoxy-N-methylcarbamate is sourced from PubChem (CID 58783956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).