ethyl 2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-6-imino-5-oxohexanoyl]amino]-2-methylpropanoate

C20H34N4O6 — CID 167000760

IUPACethyl 2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-6-imino-5-oxohexanoyl]amino]-2-methylpropanoate
SMILES[H]/N=C/C(=O)CC[C@H](NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)NC(C)(C)C(=O)OCC
InChIInChI=1S/C20H34N4O6/c1-7-30-19(29)20(5,6)24-18(28)15(9-8-14(26)11-21)23-17(27)16(10-12(2)3)22-13(4)25/h11-12,15-16,21H,7-10H2,1-6H3,(H,22,25)(H,23,27)(H,24,28)/b21-11+/t15-,16-/m0/s1
InChIKeyNXIZSEWBVRVMCW-BBQGRHSISA-N
MW426.51 g/mol
LogP0.48
Rot. Bonds13

About ethyl 2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-6-imino-5-oxohexanoyl]amino]-2-methylpropanoate

ethyl 2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-6-imino-5-oxohexanoyl]amino]-2-methylpropanoate (PubChem CID 167000760) has the molecular formula C20H34N4O6 and a molecular weight of 426.51 g/mol. Its IUPAC name is ethyl 2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-6-imino-5-oxohexanoyl]amino]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-6-imino-5-oxohexanoyl]amino]-2-methylpropanoate
PubChem CID167000760
Molecular FormulaC20H34N4O6
Molecular Weight426.51 g/mol
Exact Mass426.25
IUPAC Nameethyl 2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-6-imino-5-oxohexanoyl]amino]-2-methylpropanoate
SMILES[H]/N=C/C(=O)CC[C@H](NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)NC(C)(C)C(=O)OCC
InChIInChI=1S/C20H34N4O6/c1-7-30-19(29)20(5,6)24-18(28)15(9-8-14(26)11-21)23-17(27)16(10-12(2)3)22-13(4)25/h11-12,15-16,21H,7-10H2,1-6H3,(H,22,25)(H,23,27)(H,24,28)/b21-11+/t15-,16-/m0/s1
InChIKeyNXIZSEWBVRVMCW-BBQGRHSISA-N
XLogP0.48
TPSA154.52 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 50.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-6-imino-5-oxohexanoyl]-methylamino]acetate
CID 167001041
ethyl 1-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-6-imino-5-oxohexanoyl]amino]cyclobutane-1-carboxylate
CID 167000723
tert-butyl (2S)-2-[[(2S)-2-[[(4S)-4-acetamido-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-6-imino-5-oxohexanoyl]amino]-5-oxohept-6-enoate
CID 171550222
propan-2-yl (2S)-2-[[(2S)-2-(2,2-dimethylpropanoyloxy)propanoyl]amino]-6-imino-5-oxohexanoate
CID 167015094
tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxohexanoyl]amino]-3-methylpentanoate
CID 167000272
[(5S)-5-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-6-ethoxy-2,6-dioxohexylidene]-iminoazanium
CID 145243961
propan-2-yl (2S)-6-imino-2-[[(2S)-2-methoxy-4-methylpentanoyl]amino]-5-oxohexanoate
CID 167014856
(2S)-N-[(4-fluorophenyl)methyl]-6-imino-2-[[(2S)-4-methyl-2-(propanoylamino)pentanoyl]amino]-5-oxohexanamide
CID 167000721
(2S)-N-[(4-fluorophenyl)methyl]-6-imino-2-[[(2S)-4-methyl-2-(2-methylpropanoylamino)pentanoyl]amino]-5-oxohexanamide
CID 167000044
methoxymethyl (2S)-6-imino-2-[[(2R)-2-methoxypropanoyl]amino]-5-oxohexanoate
CID 167014854
propan-2-yl (2S)-2-[[(2S)-3-hydroxy-2-methylpropanoyl]amino]-6-imino-5-oxohexanoate
CID 167015808
ethyl 2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-5-oxohexanoate
CID 135301381

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-6-imino-5-oxohexanoyl]amino]-2-methylpropanoate?
The IUPAC name of ethyl 2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-6-imino-5-oxohexanoyl]amino]-2-methylpropanoate (CID 167000760) is ethyl 2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-6-imino-5-oxohexanoyl]amino]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-6-imino-5-oxohexanoyl]amino]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-6-imino-5-oxohexanoyl]amino]-2-methylpropanoate is [H]/N=C/C(=O)CC[C@H](NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)NC(C)(C)C(=O)OCC.
What is the InChIKey of ethyl 2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-6-imino-5-oxohexanoyl]amino]-2-methylpropanoate?
The InChIKey is NXIZSEWBVRVMCW-BBQGRHSISA-N. The full InChI is InChI=1S/C20H34N4O6/c1-7-30-19(29)20(5,6)24-18(28)15(9-8-14(26)11-21)23-17(27)16(10-12(2)3)22-13(4)25/h11-12,15-16,21H,7-10H2,1-6H3,(H,22,25)(H,23,27)(H,24,28)/b21-11+/t15-,16-/m0/s1.
What are the key properties of ethyl 2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-6-imino-5-oxohexanoyl]amino]-2-methylpropanoate?
ethyl 2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-6-imino-5-oxohexanoyl]amino]-2-methylpropanoate has a molecular weight of 426.51 g/mol, XLogP of 0.48, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-6-imino-5-oxohexanoyl]amino]-2-methylpropanoate is sourced from PubChem (CID 167000760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).