ethyl 1-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-6-imino-5-oxohexanoyl]amino]cyclobutane-1-carboxylate

C21H34N4O6 — CID 167000723

IUPACethyl 1-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-6-imino-5-oxohexanoyl]amino]cyclobutane-1-carboxylate
SMILES[H]/N=C/C(=O)CC[C@H](NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)NC1(C(=O)OCC)CCC1
InChIInChI=1S/C21H34N4O6/c1-5-31-20(30)21(9-6-10-21)25-19(29)16(8-7-15(27)12-22)24-18(28)17(11-13(2)3)23-14(4)26/h12-13,16-17,22H,5-11H2,1-4H3,(H,23,26)(H,24,28)(H,25,29)/b22-12+/t16-,17-/m0/s1
InChIKeyIQAFQZYHTYBAAF-QSBCOWLBSA-N
MW438.53 g/mol
LogP0.62
Rot. Bonds13

About ethyl 1-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-6-imino-5-oxohexanoyl]amino]cyclobutane-1-carboxylate

ethyl 1-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-6-imino-5-oxohexanoyl]amino]cyclobutane-1-carboxylate (PubChem CID 167000723) has the molecular formula C21H34N4O6 and a molecular weight of 438.53 g/mol. Its IUPAC name is ethyl 1-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-6-imino-5-oxohexanoyl]amino]cyclobutane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-6-imino-5-oxohexanoyl]amino]cyclobutane-1-carboxylate
PubChem CID167000723
Molecular FormulaC21H34N4O6
Molecular Weight438.53 g/mol
Exact Mass438.25
IUPAC Nameethyl 1-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-6-imino-5-oxohexanoyl]amino]cyclobutane-1-carboxylate
SMILES[H]/N=C/C(=O)CC[C@H](NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)NC1(C(=O)OCC)CCC1
InChIInChI=1S/C21H34N4O6/c1-5-31-20(30)21(9-6-10-21)25-19(29)16(8-7-15(27)12-22)24-18(28)17(11-13(2)3)23-14(4)26/h12-13,16-17,22H,5-11H2,1-4H3,(H,23,26)(H,24,28)(H,25,29)/b22-12+/t16-,17-/m0/s1
InChIKeyIQAFQZYHTYBAAF-QSBCOWLBSA-N
XLogP0.62
TPSA154.52 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 50.62
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]amino]-2-methylpropanoate
CID 167000760
ethyl 2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-6-imino-5-oxohexanoyl]-methylamino]acetate
CID 167001041
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
1-acetamido-N-[(2S)-1-(benzylamino)-6-imino-1,5-dioxohexan-2-yl]cyclopentane-1-carboxamide
CID 167000800
propan-2-yl (2S)-6-imino-2-[[(2S)-2-methoxy-4-methylpentanoyl]amino]-5-oxohexanoate
CID 167014856
[(5S)-5-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-6-ethoxy-2,6-dioxohexylidene]-iminoazanium
CID 145243961
(2S)-N-[(4-fluorophenyl)methyl]-6-imino-2-[[(2S)-4-methyl-2-(propanoylamino)pentanoyl]amino]-5-oxohexanamide
CID 167000721
cycloheptyl (2S)-6-imino-2-[[(2R)-2-methoxypropanoyl]amino]-5-oxohexanoate
CID 167014896
(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
(2S)-2-[[(2S)-2-acetamido-3-cyclopentylpropanoyl]amino]-N-[(4-chlorophenyl)methyl]-6-imino-5-oxohexanamide
CID 167001122
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 1-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-6-imino-5-oxohexanoyl]amino]cyclobutane-1-carboxylate?
The IUPAC name of ethyl 1-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-6-imino-5-oxohexanoyl]amino]cyclobutane-1-carboxylate (CID 167000723) is ethyl 1-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-6-imino-5-oxohexanoyl]amino]cyclobutane-1-carboxylate.
What is the SMILES notation for ethyl 1-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-6-imino-5-oxohexanoyl]amino]cyclobutane-1-carboxylate?
The canonical SMILES for ethyl 1-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-6-imino-5-oxohexanoyl]amino]cyclobutane-1-carboxylate is [H]/N=C/C(=O)CC[C@H](NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)NC1(C(=O)OCC)CCC1.
What is the InChIKey of ethyl 1-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-6-imino-5-oxohexanoyl]amino]cyclobutane-1-carboxylate?
The InChIKey is IQAFQZYHTYBAAF-QSBCOWLBSA-N. The full InChI is InChI=1S/C21H34N4O6/c1-5-31-20(30)21(9-6-10-21)25-19(29)16(8-7-15(27)12-22)24-18(28)17(11-13(2)3)23-14(4)26/h12-13,16-17,22H,5-11H2,1-4H3,(H,23,26)(H,24,28)(H,25,29)/b22-12+/t16-,17-/m0/s1.
What are the key properties of ethyl 1-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-6-imino-5-oxohexanoyl]amino]cyclobutane-1-carboxylate?
ethyl 1-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-6-imino-5-oxohexanoyl]amino]cyclobutane-1-carboxylate has a molecular weight of 438.53 g/mol, XLogP of 0.62, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-6-imino-5-oxohexanoyl]amino]cyclobutane-1-carboxylate is sourced from PubChem (CID 167000723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).