methyl 3-[3-[1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-5-benzylsulfanyl-1,2,4-triazol-4-yl]propanoate

C26H33N5O4S — CID 23563406

IUPACmethyl 3-[3-[1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-5-benzylsulfanyl-1,2,4-triazol-4-yl]propanoate
SMILESCOC(=O)CCn1c(SCc2ccccc2)nnc1C(COCc1ccccc1)NC(=O)C(C)(C)N
InChIInChI=1S/C26H33N5O4S/c1-26(2,27)24(33)28-21(17-35-16-19-10-6-4-7-11-19)23-29-30-25(31(23)15-14-22(32)34-3)36-18-20-12-8-5-9-13-20/h4-13,21H,14-18,27H2,1-3H3,(H,28,33)
InChIKeyOTSNQCRVCAKKOI-UHFFFAOYSA-N
MW511.65 g/mol
LogP3.24
Rot. Bonds13

About methyl 3-[3-[1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-5-benzylsulfanyl-1,2,4-triazol-4-yl]propanoate

methyl 3-[3-[1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-5-benzylsulfanyl-1,2,4-triazol-4-yl]propanoate (PubChem CID 23563406) has the molecular formula C26H33N5O4S and a molecular weight of 511.65 g/mol. Its IUPAC name is methyl 3-[3-[1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-5-benzylsulfanyl-1,2,4-triazol-4-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-[1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-5-benzylsulfanyl-1,2,4-triazol-4-yl]propanoate
PubChem CID23563406
Molecular FormulaC26H33N5O4S
Molecular Weight511.65 g/mol
Exact Mass511.23
IUPAC Namemethyl 3-[3-[1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-5-benzylsulfanyl-1,2,4-triazol-4-yl]propanoate
SMILESCOC(=O)CCn1c(SCc2ccccc2)nnc1C(COCc1ccccc1)NC(=O)C(C)(C)N
InChIInChI=1S/C26H33N5O4S/c1-26(2,27)24(33)28-21(17-35-16-19-10-6-4-7-11-19)23-29-30-25(31(23)15-14-22(32)34-3)36-18-20-12-8-5-9-13-20/h4-13,21H,14-18,27H2,1-3H3,(H,28,33)
InChIKeyOTSNQCRVCAKKOI-UHFFFAOYSA-N
XLogP3.24
TPSA121.36 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.65
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

ethyl 3-[5-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]tetrazol-1-yl]propanoate;methane
CID 158830993
2-amino-2-methyl-N-[(1S)-1-(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]propanamide
CID 10044493
N-[1-[5-[(2-cyanophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-phenylmethoxyethyl]-2,2-dimethylpropanamide
CID 23404401
2-amino-N-[(1S)-1-(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide
CID 10068827
2-amino-2-methyl-N-[(1S)-1-(6-methylsulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]propanamide
CID 70800627
2-amino-N-[(1S)-1-(8-benzyl-7-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;methane
CID 162046351
2-amino-N-[(1S)-1-(5-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;methane
CID 159288015
2-amino-N-[(1S)-1-(8-cyano-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;methane
CID 158119006
2-amino-2-methyl-N-[(1S)-2-phenylmethoxy-1-(8-phenylmethoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]propanamide;methane
CID 159226946
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)-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-(6-cyano-8-methoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide
CID 58783900

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-5-benzylsulfanyl-1,2,4-triazol-4-yl]propanoate?
The IUPAC name of methyl 3-[3-[1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-5-benzylsulfanyl-1,2,4-triazol-4-yl]propanoate (CID 23563406) is methyl 3-[3-[1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-5-benzylsulfanyl-1,2,4-triazol-4-yl]propanoate.
What is the SMILES notation for methyl 3-[3-[1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-5-benzylsulfanyl-1,2,4-triazol-4-yl]propanoate?
The canonical SMILES for methyl 3-[3-[1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-5-benzylsulfanyl-1,2,4-triazol-4-yl]propanoate is COC(=O)CCn1c(SCc2ccccc2)nnc1C(COCc1ccccc1)NC(=O)C(C)(C)N.
What is the InChIKey of methyl 3-[3-[1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-5-benzylsulfanyl-1,2,4-triazol-4-yl]propanoate?
The InChIKey is OTSNQCRVCAKKOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O4S/c1-26(2,27)24(33)28-21(17-35-16-19-10-6-4-7-11-19)23-29-30-25(31(23)15-14-22(32)34-3)36-18-20-12-8-5-9-13-20/h4-13,21H,14-18,27H2,1-3H3,(H,28,33).
What are the key properties of methyl 3-[3-[1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-5-benzylsulfanyl-1,2,4-triazol-4-yl]propanoate?
methyl 3-[3-[1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-5-benzylsulfanyl-1,2,4-triazol-4-yl]propanoate has a molecular weight of 511.65 g/mol, XLogP of 3.24, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-5-benzylsulfanyl-1,2,4-triazol-4-yl]propanoate is sourced from PubChem (CID 23563406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).