[3-[(1R)-1-[(2-amino-2-methylpropanoyl)amino]-4-phenylbut-3-enyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-(2-amino-2-oxoethyl)-N-methylcarbamate

C25H31N7O4 — CID 91406416

IUPAC[3-[(1R)-1-[(2-amino-2-methylpropanoyl)amino]-4-phenylbut-3-enyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-(2-amino-2-oxoethyl)-N-methylcarbamate
SMILESCN(CC(N)=O)C(=O)OCc1cccc2nnc([C@@H](CC=Cc3ccccc3)NC(=O)C(C)(C)N)n12
InChIInChI=1S/C25H31N7O4/c1-25(2,27)23(34)28-19(13-7-11-17-9-5-4-6-10-17)22-30-29-21-14-8-12-18(32(21)22)16-36-24(35)31(3)15-20(26)33/h4-12,14,19H,13,15-16,27H2,1-3H3,(H2,26,33)(H,28,34)/t19-/m1/s1
InChIKeyZQYJKWUZRUCLPU-LJQANCHMSA-N
MW493.57 g/mol
LogP1.78
Rot. Bonds10

About [3-[(1R)-1-[(2-amino-2-methylpropanoyl)amino]-4-phenylbut-3-enyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-(2-amino-2-oxoethyl)-N-methylcarbamate

[3-[(1R)-1-[(2-amino-2-methylpropanoyl)amino]-4-phenylbut-3-enyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-(2-amino-2-oxoethyl)-N-methylcarbamate (PubChem CID 91406416) has the molecular formula C25H31N7O4 and a molecular weight of 493.57 g/mol. Its IUPAC name is [3-[(1R)-1-[(2-amino-2-methylpropanoyl)amino]-4-phenylbut-3-enyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-(2-amino-2-oxoethyl)-N-methylcarbamate.

Molecular Properties

Compound Name[3-[(1R)-1-[(2-amino-2-methylpropanoyl)amino]-4-phenylbut-3-enyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-(2-amino-2-oxoethyl)-N-methylcarbamate
PubChem CID91406416
Molecular FormulaC25H31N7O4
Molecular Weight493.57 g/mol
Exact Mass493.24
IUPAC Name[3-[(1R)-1-[(2-amino-2-methylpropanoyl)amino]-4-phenylbut-3-enyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-(2-amino-2-oxoethyl)-N-methylcarbamate
SMILESCN(CC(N)=O)C(=O)OCc1cccc2nnc([C@@H](CC=Cc3ccccc3)NC(=O)C(C)(C)N)n12
InChIInChI=1S/C25H31N7O4/c1-25(2,27)23(34)28-19(13-7-11-17-9-5-4-6-10-17)22-30-29-21-14-8-12-18(32(21)22)16-36-24(35)31(3)15-20(26)33/h4-12,14,19H,13,15-16,27H2,1-3H3,(H2,26,33)(H,28,34)/t19-/m1/s1
InChIKeyZQYJKWUZRUCLPU-LJQANCHMSA-N
XLogP1.78
TPSA157.94 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.57
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [3-[(1R)-1-[(2-amino-2-methylpropanoyl)amino]-4-phenylbut-3-enyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-(2-amino-2-oxoethyl)-N-methylcarbamate with MolForge

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Related Compounds

EX-1314
CID 72941845
benzyl N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamate
CID 153524552
US11028090, Example 25
CID 142406252
N-[cis-4-(benzyloxy)tetrahydro-2H-pyran-3-yl]-5,7-dimethyl[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide
CID 90648964
benzyl N-[6-oxo-6-[2-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]hexyl]carbamate
CID 44764828
benzyl N-[4-oxo-4-[2-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]butyl]carbamate
CID 44765099
[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

Frequently Asked Questions

What is the IUPAC name of [3-[(1R)-1-[(2-amino-2-methylpropanoyl)amino]-4-phenylbut-3-enyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-(2-amino-2-oxoethyl)-N-methylcarbamate?
The IUPAC name of [3-[(1R)-1-[(2-amino-2-methylpropanoyl)amino]-4-phenylbut-3-enyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-(2-amino-2-oxoethyl)-N-methylcarbamate (CID 91406416) is [3-[(1R)-1-[(2-amino-2-methylpropanoyl)amino]-4-phenylbut-3-enyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-(2-amino-2-oxoethyl)-N-methylcarbamate.
What is the SMILES notation for [3-[(1R)-1-[(2-amino-2-methylpropanoyl)amino]-4-phenylbut-3-enyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-(2-amino-2-oxoethyl)-N-methylcarbamate?
The canonical SMILES for [3-[(1R)-1-[(2-amino-2-methylpropanoyl)amino]-4-phenylbut-3-enyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-(2-amino-2-oxoethyl)-N-methylcarbamate is CN(CC(N)=O)C(=O)OCc1cccc2nnc([C@@H](CC=Cc3ccccc3)NC(=O)C(C)(C)N)n12.
What is the InChIKey of [3-[(1R)-1-[(2-amino-2-methylpropanoyl)amino]-4-phenylbut-3-enyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-(2-amino-2-oxoethyl)-N-methylcarbamate?
The InChIKey is ZQYJKWUZRUCLPU-LJQANCHMSA-N. The full InChI is InChI=1S/C25H31N7O4/c1-25(2,27)23(34)28-19(13-7-11-17-9-5-4-6-10-17)22-30-29-21-14-8-12-18(32(21)22)16-36-24(35)31(3)15-20(26)33/h4-12,14,19H,13,15-16,27H2,1-3H3,(H2,26,33)(H,28,34)/t19-/m1/s1.
What are the key properties of [3-[(1R)-1-[(2-amino-2-methylpropanoyl)amino]-4-phenylbut-3-enyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-(2-amino-2-oxoethyl)-N-methylcarbamate?
[3-[(1R)-1-[(2-amino-2-methylpropanoyl)amino]-4-phenylbut-3-enyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-(2-amino-2-oxoethyl)-N-methylcarbamate has a molecular weight of 493.57 g/mol, XLogP of 1.78, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(1R)-1-[(2-amino-2-methylpropanoyl)amino]-4-phenylbut-3-enyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-(2-amino-2-oxoethyl)-N-methylcarbamate is sourced from PubChem (CID 91406416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).