[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-(2-chloro-3-pyridinyl)-N-methylcarbamate

C27H30ClN7O4 — CID 58783865

IUPAC[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-(2-chloro-3-pyridinyl)-N-methylcarbamate
SMILESCN(C(=O)OCc1cccc2nnc([C@@H](COCc3ccccc3)NC(=O)C(C)(C)N)n12)c1cccnc1Cl
InChIInChI=1S/C27H30ClN7O4/c1-27(2,29)25(36)31-20(17-38-15-18-9-5-4-6-10-18)24-33-32-22-13-7-11-19(35(22)24)16-39-26(37)34(3)21-12-8-14-30-23(21)28/h4-14,20H,15-17,29H2,1-3H3,(H,31,36)/t20-/m1/s1
InChIKeyFXOBOQQEPBQFGO-HXUWFJFHSA-N
MW552.04 g/mol
LogP3.66
Rot. Bonds10

About [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-(2-chloro-3-pyridinyl)-N-methylcarbamate

[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-(2-chloro-3-pyridinyl)-N-methylcarbamate (PubChem CID 58783865) has the molecular formula C27H30ClN7O4 and a molecular weight of 552.04 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 N-(2-chloro-3-pyridinyl)-N-methylcarbamate.

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 N-(2-chloro-3-pyridinyl)-N-methylcarbamate
PubChem CID58783865
Molecular FormulaC27H30ClN7O4
Molecular Weight552.04 g/mol
Exact Mass551.20
IUPAC Name[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-(2-chloro-3-pyridinyl)-N-methylcarbamate
SMILESCN(C(=O)OCc1cccc2nnc([C@@H](COCc3ccccc3)NC(=O)C(C)(C)N)n12)c1cccnc1Cl
InChIInChI=1S/C27H30ClN7O4/c1-27(2,29)25(36)31-20(17-38-15-18-9-5-4-6-10-18)24-33-32-22-13-7-11-19(35(22)24)16-39-26(37)34(3)21-12-8-14-30-23(21)28/h4-14,20H,15-17,29H2,1-3H3,(H,31,36)/t20-/m1/s1
InChIKeyFXOBOQQEPBQFGO-HXUWFJFHSA-N
XLogP3.66
TPSA136.97 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.04
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-(2-chloro-3-pyridinyl)-N-methylcarbamate with MolForge

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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 N-(2-chloro-3-pyridinyl)-N-methylcarbamate?
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 N-(2-chloro-3-pyridinyl)-N-methylcarbamate (CID 58783865) is [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-(2-chloro-3-pyridinyl)-N-methylcarbamate.
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 N-(2-chloro-3-pyridinyl)-N-methylcarbamate?
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 N-(2-chloro-3-pyridinyl)-N-methylcarbamate is CN(C(=O)OCc1cccc2nnc([C@@H](COCc3ccccc3)NC(=O)C(C)(C)N)n12)c1cccnc1Cl.
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 N-(2-chloro-3-pyridinyl)-N-methylcarbamate?
The InChIKey is FXOBOQQEPBQFGO-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H30ClN7O4/c1-27(2,29)25(36)31-20(17-38-15-18-9-5-4-6-10-18)24-33-32-22-13-7-11-19(35(22)24)16-39-26(37)34(3)21-12-8-14-30-23(21)28/h4-14,20H,15-17,29H2,1-3H3,(H,31,36)/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 N-(2-chloro-3-pyridinyl)-N-methylcarbamate?
[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-(2-chloro-3-pyridinyl)-N-methylcarbamate has a molecular weight of 552.04 g/mol, XLogP of 3.66, 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-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-(2-chloro-3-pyridinyl)-N-methylcarbamate is sourced from PubChem (CID 58783865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).