[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-yl]methyl (2R)-2-carbamoylpiperidine-1-carboxylate

C25H33N7O5S — CID 58783834

IUPAC[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-yl]methyl (2R)-2-carbamoylpiperidine-1-carboxylate
SMILESCC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnc2scc(COC(=O)N3CCCC[C@@H]3C(N)=O)n12
InChIInChI=1S/C25H33N7O5S/c1-25(2,27)22(34)28-18(14-36-12-16-8-4-3-5-9-16)21-29-30-23-32(21)17(15-38-23)13-37-24(35)31-11-7-6-10-19(31)20(26)33/h3-5,8-9,15,18-19H,6-7,10-14,27H2,1-2H3,(H2,26,33)(H,28,34)/t18-,19-/m1/s1
InChIKeyAHKZGAYMFIRAQD-RTBURBONSA-N
MW543.65 g/mol
LogP1.88
Rot. Bonds10

About [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-yl]methyl (2R)-2-carbamoylpiperidine-1-carboxylate

[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-yl]methyl (2R)-2-carbamoylpiperidine-1-carboxylate (PubChem CID 58783834) has the molecular formula C25H33N7O5S and a molecular weight of 543.65 g/mol. Its IUPAC name is [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-yl]methyl (2R)-2-carbamoylpiperidine-1-carboxylate.

Molecular Properties

Compound Name[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-yl]methyl (2R)-2-carbamoylpiperidine-1-carboxylate
PubChem CID58783834
Molecular FormulaC25H33N7O5S
Molecular Weight543.65 g/mol
Exact Mass543.23
IUPAC Name[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-yl]methyl (2R)-2-carbamoylpiperidine-1-carboxylate
SMILESCC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnc2scc(COC(=O)N3CCCC[C@@H]3C(N)=O)n12
InChIInChI=1S/C25H33N7O5S/c1-25(2,27)22(34)28-18(14-36-12-16-8-4-3-5-9-16)21-29-30-23-32(21)17(15-38-23)13-37-24(35)31-11-7-6-10-19(31)20(26)33/h3-5,8-9,15,18-19H,6-7,10-14,27H2,1-2H3,(H2,26,33)(H,28,34)/t18-,19-/m1/s1
InChIKeyAHKZGAYMFIRAQD-RTBURBONSA-N
XLogP1.88
TPSA167.17 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.65
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-yl]methyl (2R)-2-carbamoylpiperidine-1-carboxylate with MolForge

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Related Compounds

[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-yl]methyl morpholine-4-carboxylate;methane
CID 159742761
[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-[1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl 2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 58784160
[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]imidazo[1,5-a]pyridin-5-yl]methyl 2-methylpyrrolidine-1-carboxylate
CID 70927527
[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl thiomorpholine-4-carboxylate;methane
CID 158565574
[3-[1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl morpholine-4-carboxylate;methane
CID 158815770
2-amino-2-methyl-N-[(1S)-1-(5-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]propanamide
CID 58783725
2-amino-N-[(1S)-1-(5-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;methane
CID 159288015
[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]imidazo[1,5-a]pyridin-5-yl]methyl 3,4-dihydro-1H-isoquinoline-2-carboxylate;methane
CID 162052064
(3,4-dimethylphenyl)methyl 3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
CID 58783668
3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylic acid
CID 89441556
2-amino-2-methyl-N-[(1S)-2-phenylmethoxy-1-[5-(pyridin-2-yloxymethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]propanamide
CID 58783721

Frequently Asked Questions

What is the IUPAC name of [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-yl]methyl (2R)-2-carbamoylpiperidine-1-carboxylate?
The IUPAC name of [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-yl]methyl (2R)-2-carbamoylpiperidine-1-carboxylate (CID 58783834) is [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-yl]methyl (2R)-2-carbamoylpiperidine-1-carboxylate.
What is the SMILES notation for [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-yl]methyl (2R)-2-carbamoylpiperidine-1-carboxylate?
The canonical SMILES for [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-yl]methyl (2R)-2-carbamoylpiperidine-1-carboxylate is CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnc2scc(COC(=O)N3CCCC[C@@H]3C(N)=O)n12.
What is the InChIKey of [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-yl]methyl (2R)-2-carbamoylpiperidine-1-carboxylate?
The InChIKey is AHKZGAYMFIRAQD-RTBURBONSA-N. The full InChI is InChI=1S/C25H33N7O5S/c1-25(2,27)22(34)28-18(14-36-12-16-8-4-3-5-9-16)21-29-30-23-32(21)17(15-38-23)13-37-24(35)31-11-7-6-10-19(31)20(26)33/h3-5,8-9,15,18-19H,6-7,10-14,27H2,1-2H3,(H2,26,33)(H,28,34)/t18-,19-/m1/s1.
What are the key properties of [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-yl]methyl (2R)-2-carbamoylpiperidine-1-carboxylate?
[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-yl]methyl (2R)-2-carbamoylpiperidine-1-carboxylate has a molecular weight of 543.65 g/mol, XLogP of 1.88, 10 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]thiazolo[2,3-c][1,2,4]triazol-5-yl]methyl (2R)-2-carbamoylpiperidine-1-carboxylate is sourced from PubChem (CID 58783834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).