cycloheptyl (2S)-6-imino-2-[[(2R)-2-methoxypropanoyl]amino]-5-oxohexanoate

C17H28N2O5 — CID 167014896

IUPACcycloheptyl (2S)-6-imino-2-[[(2R)-2-methoxypropanoyl]amino]-5-oxohexanoate
SMILES[H]/N=C/C(=O)CC[C@H](NC(=O)[C@@H](C)OC)C(=O)OC1CCCCCC1
InChIInChI=1S/C17H28N2O5/c1-12(23-2)16(21)19-15(10-9-13(20)11-18)17(22)24-14-7-5-3-4-6-8-14/h11-12,14-15,18H,3-10H2,1-2H3,(H,19,21)/b18-11+/t12-,15+/m1/s1
InChIKeyHDLIKWRVNPJFDW-LEMBFTOYSA-N
MW340.42 g/mol
LogP1.77
Rot. Bonds9

About cycloheptyl (2S)-6-imino-2-[[(2R)-2-methoxypropanoyl]amino]-5-oxohexanoate

cycloheptyl (2S)-6-imino-2-[[(2R)-2-methoxypropanoyl]amino]-5-oxohexanoate (PubChem CID 167014896) has the molecular formula C17H28N2O5 and a molecular weight of 340.42 g/mol. Its IUPAC name is cycloheptyl (2S)-6-imino-2-[[(2R)-2-methoxypropanoyl]amino]-5-oxohexanoate.

Molecular Properties

Compound Namecycloheptyl (2S)-6-imino-2-[[(2R)-2-methoxypropanoyl]amino]-5-oxohexanoate
PubChem CID167014896
Molecular FormulaC17H28N2O5
Molecular Weight340.42 g/mol
Exact Mass340.20
IUPAC Namecycloheptyl (2S)-6-imino-2-[[(2R)-2-methoxypropanoyl]amino]-5-oxohexanoate
SMILES[H]/N=C/C(=O)CC[C@H](NC(=O)[C@@H](C)OC)C(=O)OC1CCCCCC1
InChIInChI=1S/C17H28N2O5/c1-12(23-2)16(21)19-15(10-9-13(20)11-18)17(22)24-14-7-5-3-4-6-8-14/h11-12,14-15,18H,3-10H2,1-2H3,(H,19,21)/b18-11+/t12-,15+/m1/s1
InChIKeyHDLIKWRVNPJFDW-LEMBFTOYSA-N
XLogP1.77
TPSA105.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

methoxymethyl (2S)-6-imino-2-[[(2R)-2-methoxypropanoyl]amino]-5-oxohexanoate
CID 167014854
trifluoromethyl (2S)-6-imino-2-[[(2R)-2-methoxypropanoyl]amino]-5-oxohexanoate
CID 170446005
[(4R)-oxepan-4-yl] (2S)-6-diazo-2-[[(2R)-2-methoxypropanoyl]amino]-5-oxohexanoate
CID 170443847
[(2S)-1-cyanopropan-2-yl] (2S)-6-imino-2-[[(2S)-2-methoxypropanoyl]amino]-5-oxohexanoate
CID 167015121
[(2S)-4,4,4-trifluorobutan-2-yl] (2S)-6-imino-2-[[(2S)-2-methoxypropanoyl]amino]-5-oxohexanoate
CID 170445958
cyclohexyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxohexanoyl]amino]-3-phenylpropanoate
CID 167000639
propan-2-yl (2S)-2-[[(2S)-2-(2,2-dimethylpropanoyloxy)propanoyl]amino]-6-imino-5-oxohexanoate
CID 167015094
propan-2-yl (2S)-6-imino-2-[[(2S)-2-methoxypentanoyl]amino]-5-oxohexanoate
CID 167014874
propan-2-yl (2S)-6-imino-2-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]-5-oxohexanoate
CID 167014909
propan-2-yl (2S)-2-(3-hydroxypropanoylamino)-6-imino-5-oxohexanoate
CID 167015814
propan-2-yl (2S)-6-imino-2-[[(2R)-oxetane-2-carbonyl]amino]-5-oxohexanoate
CID 167015705
propan-2-yl (2S)-6-imino-2-[[(2S)-2-methoxy-2-(1H-pyrrol-2-yl)acetyl]amino]-5-oxohexanoate
CID 170445453

Frequently Asked Questions

What is the IUPAC name of cycloheptyl (2S)-6-imino-2-[[(2R)-2-methoxypropanoyl]amino]-5-oxohexanoate?
The IUPAC name of cycloheptyl (2S)-6-imino-2-[[(2R)-2-methoxypropanoyl]amino]-5-oxohexanoate (CID 167014896) is cycloheptyl (2S)-6-imino-2-[[(2R)-2-methoxypropanoyl]amino]-5-oxohexanoate.
What is the SMILES notation for cycloheptyl (2S)-6-imino-2-[[(2R)-2-methoxypropanoyl]amino]-5-oxohexanoate?
The canonical SMILES for cycloheptyl (2S)-6-imino-2-[[(2R)-2-methoxypropanoyl]amino]-5-oxohexanoate is [H]/N=C/C(=O)CC[C@H](NC(=O)[C@@H](C)OC)C(=O)OC1CCCCCC1.
What is the InChIKey of cycloheptyl (2S)-6-imino-2-[[(2R)-2-methoxypropanoyl]amino]-5-oxohexanoate?
The InChIKey is HDLIKWRVNPJFDW-LEMBFTOYSA-N. The full InChI is InChI=1S/C17H28N2O5/c1-12(23-2)16(21)19-15(10-9-13(20)11-18)17(22)24-14-7-5-3-4-6-8-14/h11-12,14-15,18H,3-10H2,1-2H3,(H,19,21)/b18-11+/t12-,15+/m1/s1.
What are the key properties of cycloheptyl (2S)-6-imino-2-[[(2R)-2-methoxypropanoyl]amino]-5-oxohexanoate?
cycloheptyl (2S)-6-imino-2-[[(2R)-2-methoxypropanoyl]amino]-5-oxohexanoate has a molecular weight of 340.42 g/mol, XLogP of 1.77, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cycloheptyl (2S)-6-imino-2-[[(2R)-2-methoxypropanoyl]amino]-5-oxohexanoate is sourced from PubChem (CID 167014896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).