dimethyl (2S)-2-[4-[(2S)-3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]piperazin-1-yl]butanedioate

C17H26N4O6 — CID 23245054

IUPACdimethyl (2S)-2-[4-[(2S)-3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]piperazin-1-yl]butanedioate
SMILESCOC(=O)C[C@@H](C(=O)OC)N1CCN([C@@H](Cc2cnc[nH]2)C(=O)OC)CC1
InChIInChI=1S/C17H26N4O6/c1-25-15(22)9-14(17(24)27-3)21-6-4-20(5-7-21)13(16(23)26-2)8-12-10-18-11-19-12/h10-11,13-14H,4-9H2,1-3H3,(H,18,19)/t13-,14-/m0/s1
InChIKeyCKGDHRNPSYJEBD-KBPBESRZSA-N
MW382.42 g/mol
LogP-0.78
Rot. Bonds8

About dimethyl (2S)-2-[4-[(2S)-3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]piperazin-1-yl]butanedioate

dimethyl (2S)-2-[4-[(2S)-3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]piperazin-1-yl]butanedioate (PubChem CID 23245054) has the molecular formula C17H26N4O6 and a molecular weight of 382.42 g/mol. Its IUPAC name is dimethyl (2S)-2-[4-[(2S)-3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]piperazin-1-yl]butanedioate.

Molecular Properties

Compound Namedimethyl (2S)-2-[4-[(2S)-3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]piperazin-1-yl]butanedioate
PubChem CID23245054
Molecular FormulaC17H26N4O6
Molecular Weight382.42 g/mol
Exact Mass382.19
IUPAC Namedimethyl (2S)-2-[4-[(2S)-3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]piperazin-1-yl]butanedioate
SMILESCOC(=O)C[C@@H](C(=O)OC)N1CCN([C@@H](Cc2cnc[nH]2)C(=O)OC)CC1
InChIInChI=1S/C17H26N4O6/c1-25-15(22)9-14(17(24)27-3)21-6-4-20(5-7-21)13(16(23)26-2)8-12-10-18-11-19-12/h10-11,13-14H,4-9H2,1-3H3,(H,18,19)/t13-,14-/m0/s1
InChIKeyCKGDHRNPSYJEBD-KBPBESRZSA-N
XLogP-0.78
TPSA114.06 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 5-0.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(1H-imidazol-5-yl)-2-(4-methylpiperidin-1-yl)propanoate
CID 58990410
methyl 3-(1H-imidazol-5-yl)-2-(pyrrolidin-1-ylamino)propanoate
CID 174462509
methyl (2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate
CID 7020801
[(2S)-3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]-methylazanium
CID 7020800
methyl 2-(1H-imidazol-5-ylmethyl)-4-(methylamino)-4-oxobutanoate
CID 155139287
[3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]carbamic acid
CID 19939260
methyl 3-(1H-imidazol-5-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 550126
methyl (2S)-3-(1H-imidazol-5-yl)-2-[(3-methoxy-3-oxopropyl)sulfonylamino]propanoate
CID 107876630
(2R)-2-(2,5-dioxopyrrolidin-1-yl)-3-(1H-imidazol-5-yl)propanoic acid
CID 6940563
methyl 3-(1H-imidazol-5-yl)-2-isocyanatopropanoate
CID 174342362
methyl (2S)-2-(tert-butylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoate
CID 107876554
methyl (2S)-3-(1H-imidazol-5-yl)-2-(propan-2-ylcarbamoylamino)propanoate
CID 107876561

Frequently Asked Questions

What is the IUPAC name of dimethyl (2S)-2-[4-[(2S)-3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]piperazin-1-yl]butanedioate?
The IUPAC name of dimethyl (2S)-2-[4-[(2S)-3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]piperazin-1-yl]butanedioate (CID 23245054) is dimethyl (2S)-2-[4-[(2S)-3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]piperazin-1-yl]butanedioate.
What is the SMILES notation for dimethyl (2S)-2-[4-[(2S)-3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]piperazin-1-yl]butanedioate?
The canonical SMILES for dimethyl (2S)-2-[4-[(2S)-3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]piperazin-1-yl]butanedioate is COC(=O)C[C@@H](C(=O)OC)N1CCN([C@@H](Cc2cnc[nH]2)C(=O)OC)CC1.
What is the InChIKey of dimethyl (2S)-2-[4-[(2S)-3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]piperazin-1-yl]butanedioate?
The InChIKey is CKGDHRNPSYJEBD-KBPBESRZSA-N. The full InChI is InChI=1S/C17H26N4O6/c1-25-15(22)9-14(17(24)27-3)21-6-4-20(5-7-21)13(16(23)26-2)8-12-10-18-11-19-12/h10-11,13-14H,4-9H2,1-3H3,(H,18,19)/t13-,14-/m0/s1.
What are the key properties of dimethyl (2S)-2-[4-[(2S)-3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]piperazin-1-yl]butanedioate?
dimethyl (2S)-2-[4-[(2S)-3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]piperazin-1-yl]butanedioate has a molecular weight of 382.42 g/mol, XLogP of -0.78, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S)-2-[4-[(2S)-3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]piperazin-1-yl]butanedioate is sourced from PubChem (CID 23245054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).