methyl 2-[[2-[5-(azepan-1-ylmethyl)tetrazol-1-yl]acetyl]amino]-4-methylsulfanylbutanoate

C16H28N6O3S — CID 45211270

IUPACmethyl 2-[[2-[5-(azepan-1-ylmethyl)tetrazol-1-yl]acetyl]amino]-4-methylsulfanylbutanoate
SMILESCOC(=O)C(CCSC)NC(=O)Cn1nnnc1CN1CCCCCC1
InChIInChI=1S/C16H28N6O3S/c1-25-16(24)13(7-10-26-2)17-15(23)12-22-14(18-19-20-22)11-21-8-5-3-4-6-9-21/h13H,3-12H2,1-2H3,(H,17,23)
InChIKeyFSWDIEJINVDIOB-UHFFFAOYSA-N
MW384.51 g/mol
LogP0.46
Rot. Bonds9

About methyl 2-[[2-[5-(azepan-1-ylmethyl)tetrazol-1-yl]acetyl]amino]-4-methylsulfanylbutanoate

methyl 2-[[2-[5-(azepan-1-ylmethyl)tetrazol-1-yl]acetyl]amino]-4-methylsulfanylbutanoate (PubChem CID 45211270) has the molecular formula C16H28N6O3S and a molecular weight of 384.51 g/mol. Its IUPAC name is methyl 2-[[2-[5-(azepan-1-ylmethyl)tetrazol-1-yl]acetyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl 2-[[2-[5-(azepan-1-ylmethyl)tetrazol-1-yl]acetyl]amino]-4-methylsulfanylbutanoate
PubChem CID45211270
Molecular FormulaC16H28N6O3S
Molecular Weight384.51 g/mol
Exact Mass384.19
IUPAC Namemethyl 2-[[2-[5-(azepan-1-ylmethyl)tetrazol-1-yl]acetyl]amino]-4-methylsulfanylbutanoate
SMILESCOC(=O)C(CCSC)NC(=O)Cn1nnnc1CN1CCCCCC1
InChIInChI=1S/C16H28N6O3S/c1-25-16(24)13(7-10-26-2)17-15(23)12-22-14(18-19-20-22)11-21-8-5-3-4-6-9-21/h13H,3-12H2,1-2H3,(H,17,23)
InChIKeyFSWDIEJINVDIOB-UHFFFAOYSA-N
XLogP0.46
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.51
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 2-[[2-[5-(azepan-1-ylmethyl)tetrazol-1-yl]acetyl]amino]-4-methylsulfanylbutanoate with MolForge

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Related Compounds

2-[5-(azepan-1-ylmethyl)tetrazol-1-yl]-N-[1-(cyclohexen-1-yl)ethyl]acetamide
CID 72855711
methyl 2-[[2-[5-(azepan-1-ylmethyl)tetrazol-1-yl]acetyl]-methylamino]acetate
CID 26326057
methyl 4-methylsulfanyl-2-(propanoylamino)butanoate
CID 21476824
ethyl (3S)-1-[2-[5-(pyrrolidin-1-ylmethyl)tetrazol-1-yl]acetyl]piperidine-3-carboxylate
CID 42516187
N-(1-methoxybutan-2-yl)-2-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]acetamide
CID 45200711
methyl (2S)-2-amino-5-[[(2S)-1-methoxy-4-[1-(2-methoxy-2-oxoethyl)tetrazol-5-yl]-1-oxobutan-2-yl]amino]-5-oxopentanoate
CID 11795252
methyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-4-methylsulfanylbutanoate
CID 10337936
2-[5-(azepan-1-ylmethyl)tetrazol-1-yl]-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone
CID 42565238
2-[5-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]tetrazol-1-yl]-N-(3-methylsulfanylpropyl)acetamide
CID 26405634
N-(2,3-dihydro-1H-inden-2-yl)-2-[5-(pyrrolidin-1-ylmethyl)tetrazol-1-yl]acetamide
CID 26412938
methyl 2-[(4-benzylpiperazine-1-carbonyl)amino]-4-methylsulfanylbutanoate
CID 3341859
methyl 4-methylsulfanyl-2-[[4-(thiophen-3-ylmethyl)-1,4-diazepane-1-carbonyl]amino]butanoate
CID 3801358

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[5-(azepan-1-ylmethyl)tetrazol-1-yl]acetyl]amino]-4-methylsulfanylbutanoate?
The IUPAC name of methyl 2-[[2-[5-(azepan-1-ylmethyl)tetrazol-1-yl]acetyl]amino]-4-methylsulfanylbutanoate (CID 45211270) is methyl 2-[[2-[5-(azepan-1-ylmethyl)tetrazol-1-yl]acetyl]amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl 2-[[2-[5-(azepan-1-ylmethyl)tetrazol-1-yl]acetyl]amino]-4-methylsulfanylbutanoate?
The canonical SMILES for methyl 2-[[2-[5-(azepan-1-ylmethyl)tetrazol-1-yl]acetyl]amino]-4-methylsulfanylbutanoate is COC(=O)C(CCSC)NC(=O)Cn1nnnc1CN1CCCCCC1.
What is the InChIKey of methyl 2-[[2-[5-(azepan-1-ylmethyl)tetrazol-1-yl]acetyl]amino]-4-methylsulfanylbutanoate?
The InChIKey is FSWDIEJINVDIOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N6O3S/c1-25-16(24)13(7-10-26-2)17-15(23)12-22-14(18-19-20-22)11-21-8-5-3-4-6-9-21/h13H,3-12H2,1-2H3,(H,17,23).
What are the key properties of methyl 2-[[2-[5-(azepan-1-ylmethyl)tetrazol-1-yl]acetyl]amino]-4-methylsulfanylbutanoate?
methyl 2-[[2-[5-(azepan-1-ylmethyl)tetrazol-1-yl]acetyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 384.51 g/mol, XLogP of 0.46, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[5-(azepan-1-ylmethyl)tetrazol-1-yl]acetyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 45211270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).