[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,3]oxazolo[2,3-c][1,2,4]triazol-5-yl]methyl N-(2-amino-2-oxoethyl)-N-methylcarbamate

C22H29N7O6 — CID 58783990

IUPAC[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,3]oxazolo[2,3-c][1,2,4]triazol-5-yl]methyl N-(2-amino-2-oxoethyl)-N-methylcarbamate
SMILESCN(CC(N)=O)C(=O)OCc1coc2nnc([C@@H](COCc3ccccc3)NC(=O)C(C)(C)N)n12
InChIInChI=1S/C22H29N7O6/c1-22(2,24)19(31)25-16(13-33-10-14-7-5-4-6-8-14)18-26-27-20-29(18)15(11-34-20)12-35-21(32)28(3)9-17(23)30/h4-8,11,16H,9-10,12-13,24H2,1-3H3,(H2,23,30)(H,25,31)/t16-/m1/s1
InChIKeyVWZINNMJEOJODL-MRXNPFEDSA-N
MW487.52 g/mol
LogP0.49
Rot. Bonds11

About [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,3]oxazolo[2,3-c][1,2,4]triazol-5-yl]methyl N-(2-amino-2-oxoethyl)-N-methylcarbamate

[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,3]oxazolo[2,3-c][1,2,4]triazol-5-yl]methyl N-(2-amino-2-oxoethyl)-N-methylcarbamate (PubChem CID 58783990) has the molecular formula C22H29N7O6 and a molecular weight of 487.52 g/mol. Its IUPAC name is [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,3]oxazolo[2,3-c][1,2,4]triazol-5-yl]methyl N-(2-amino-2-oxoethyl)-N-methylcarbamate.

Molecular Properties

Compound Name[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,3]oxazolo[2,3-c][1,2,4]triazol-5-yl]methyl N-(2-amino-2-oxoethyl)-N-methylcarbamate
PubChem CID58783990
Molecular FormulaC22H29N7O6
Molecular Weight487.52 g/mol
Exact Mass487.22
IUPAC Name[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,3]oxazolo[2,3-c][1,2,4]triazol-5-yl]methyl N-(2-amino-2-oxoethyl)-N-methylcarbamate
SMILESCN(CC(N)=O)C(=O)OCc1coc2nnc([C@@H](COCc3ccccc3)NC(=O)C(C)(C)N)n12
InChIInChI=1S/C22H29N7O6/c1-22(2,24)19(31)25-16(13-33-10-14-7-5-4-6-8-14)18-26-27-20-29(18)15(11-34-20)12-35-21(32)28(3)9-17(23)30/h4-8,11,16H,9-10,12-13,24H2,1-3H3,(H2,23,30)(H,25,31)/t16-/m1/s1
InChIKeyVWZINNMJEOJODL-MRXNPFEDSA-N
XLogP0.49
TPSA180.31 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.52
LogP ≤ 50.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,3]oxazolo[2,3-c][1,2,4]triazol-5-yl]methyl N-(2-amino-2-oxoethyl)-N-methylcarbamate with MolForge

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Related Compounds

2-amino-N-[(1S)-1-(5-ethyl-[1,3]oxazolo[2,3-c][1,2,4]triazol-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;(2-amino-2-oxoethyl)-methylcarbamic acid
CID 162054837
[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-(2-amino-2-oxoethyl)-N-methylcarbamate;hydrochloride
CID 72941845
2-[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]ethyl N-(2-amino-2-oxoethyl)-N-methylcarbamate;methane
CID 160916904
[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-[2-(dimethylamino)-2-oxoethyl]-N-methylcarbamate
CID 58783646
[3-[(1S)-1-[(2-formamido-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-(2-amino-2-oxoethyl)-N-methylcarbamate
CID 58783660
[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-methyl-N-[(2-methylpyrazol-3-yl)methyl]carbamate
CID 58784068
[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-yl]methyl N-methyl-N-(2-methylsulfonylethyl)carbamate
CID 58783883
[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-methyl-N-(2-oxopropyl)carbamate
CID 58783929
[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
[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[(2-propan-2-ylphenyl)methoxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-methyl-N-(2-oxopropyl)carbamate
CID 58783774
[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[(3-methylphenyl)methoxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N,N-dimethylcarbamate;methane
CID 160981592
[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-(oxan-4-yl)carbamate
CID 58784145

Frequently Asked Questions

What is the IUPAC name of [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,3]oxazolo[2,3-c][1,2,4]triazol-5-yl]methyl N-(2-amino-2-oxoethyl)-N-methylcarbamate?
The IUPAC name of [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,3]oxazolo[2,3-c][1,2,4]triazol-5-yl]methyl N-(2-amino-2-oxoethyl)-N-methylcarbamate (CID 58783990) is [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,3]oxazolo[2,3-c][1,2,4]triazol-5-yl]methyl N-(2-amino-2-oxoethyl)-N-methylcarbamate.
What is the SMILES notation for [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,3]oxazolo[2,3-c][1,2,4]triazol-5-yl]methyl N-(2-amino-2-oxoethyl)-N-methylcarbamate?
The canonical SMILES for [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,3]oxazolo[2,3-c][1,2,4]triazol-5-yl]methyl N-(2-amino-2-oxoethyl)-N-methylcarbamate is CN(CC(N)=O)C(=O)OCc1coc2nnc([C@@H](COCc3ccccc3)NC(=O)C(C)(C)N)n12.
What is the InChIKey of [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,3]oxazolo[2,3-c][1,2,4]triazol-5-yl]methyl N-(2-amino-2-oxoethyl)-N-methylcarbamate?
The InChIKey is VWZINNMJEOJODL-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H29N7O6/c1-22(2,24)19(31)25-16(13-33-10-14-7-5-4-6-8-14)18-26-27-20-29(18)15(11-34-20)12-35-21(32)28(3)9-17(23)30/h4-8,11,16H,9-10,12-13,24H2,1-3H3,(H2,23,30)(H,25,31)/t16-/m1/s1.
What are the key properties of [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,3]oxazolo[2,3-c][1,2,4]triazol-5-yl]methyl N-(2-amino-2-oxoethyl)-N-methylcarbamate?
[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,3]oxazolo[2,3-c][1,2,4]triazol-5-yl]methyl N-(2-amino-2-oxoethyl)-N-methylcarbamate has a molecular weight of 487.52 g/mol, XLogP of 0.49, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,3]oxazolo[2,3-c][1,2,4]triazol-5-yl]methyl N-(2-amino-2-oxoethyl)-N-methylcarbamate is sourced from PubChem (CID 58783990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).