ethyl 2-[4-[[3-[4-(N'-methoxycarbonylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-oxopiperazin-1-yl]propanoate

C22H29N5O7 — CID 70053139

IUPACethyl 2-[4-[[3-[4-(N'-methoxycarbonylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-oxopiperazin-1-yl]propanoate
SMILESCCOC(=O)C(C)N1CCN(CC2CN(c3ccc(C(N)=NC(=O)OC)cc3)C(=O)O2)CC1=O
InChIInChI=1S/C22H29N5O7/c1-4-33-20(29)14(2)26-10-9-25(13-18(26)28)11-17-12-27(22(31)34-17)16-7-5-15(6-8-16)19(23)24-21(30)32-3/h5-8,14,17H,4,9-13H2,1-3H3,(H2,23,24,30)
InChIKeyYQJPAKPSWFKOSR-UHFFFAOYSA-N
MW475.50 g/mol
LogP0.58
Rot. Bonds7

About ethyl 2-[4-[[3-[4-(N'-methoxycarbonylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-oxopiperazin-1-yl]propanoate

ethyl 2-[4-[[3-[4-(N'-methoxycarbonylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-oxopiperazin-1-yl]propanoate (PubChem CID 70053139) has the molecular formula C22H29N5O7 and a molecular weight of 475.50 g/mol. Its IUPAC name is ethyl 2-[4-[[3-[4-(N'-methoxycarbonylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-oxopiperazin-1-yl]propanoate.

Molecular Properties

Compound Nameethyl 2-[4-[[3-[4-(N'-methoxycarbonylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-oxopiperazin-1-yl]propanoate
PubChem CID70053139
Molecular FormulaC22H29N5O7
Molecular Weight475.50 g/mol
Exact Mass475.21
IUPAC Nameethyl 2-[4-[[3-[4-(N'-methoxycarbonylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-oxopiperazin-1-yl]propanoate
SMILESCCOC(=O)C(C)N1CCN(CC2CN(c3ccc(C(N)=NC(=O)OC)cc3)C(=O)O2)CC1=O
InChIInChI=1S/C22H29N5O7/c1-4-33-20(29)14(2)26-10-9-25(13-18(26)28)11-17-12-27(22(31)34-17)16-7-5-15(6-8-16)19(23)24-21(30)32-3/h5-8,14,17H,4,9-13H2,1-3H3,(H2,23,24,30)
InChIKeyYQJPAKPSWFKOSR-UHFFFAOYSA-N
XLogP0.58
TPSA144.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.50
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[4-[[3-[4-[N'-(furan-2-carbonyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-oxopiperazin-1-yl]propanoate
CID 70051457
ethyl 2-[2-oxo-4-[[2-oxo-3-[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate
CID 173250491
ethyl 3-[2-oxo-4-[[2-oxo-3-[4-(N'-phenylmethoxycarbonylcarbamimidoyl)phenyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate
CID 70050280
ethyl 2-[4-[[3-[4-[N'-(furan-3-carbonyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-oxopiperazin-1-yl]acetate
CID 22435186
ethyl 2-[4-[[2-oxo-3-[4-(N-phenoxycarbonylcarbamimidoyl)phenyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate
CID 173218390
ethyl 3-[4-[[3-[4-[N'-(2-methoxybenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate
CID 22435207
ethyl 2-[4-[[3-[4-[N'-(2-methoxybenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate
CID 22435178
ethyl 3-[4-[[2-oxo-3-[4-[N'-(pyridine-3-carbonyl)carbamimidoyl]phenyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate
CID 22435029
ethyl 2-[4-[[3-[4-[N-(furan-2-carbonyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate
CID 173218373
ethyl 3-[4-[[3-[4-(N'-methylsulfonylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-oxopiperazin-1-yl]propanoate;[3-[4-(N'-methylsulfonylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate
CID 159027784
2-[[amino-[4-[5-[[4-(3-ethoxy-3-oxopropyl)-3-oxopiperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]methylidene]amino]-1-methylpiperidine-4-carboxylic acid
CID 70053331
ethyl 2-[4-[[3-[4-[N'-(3-chlorobenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate
CID 22435151

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[3-[4-(N'-methoxycarbonylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-oxopiperazin-1-yl]propanoate?
The IUPAC name of ethyl 2-[4-[[3-[4-(N'-methoxycarbonylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-oxopiperazin-1-yl]propanoate (CID 70053139) is ethyl 2-[4-[[3-[4-(N'-methoxycarbonylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-oxopiperazin-1-yl]propanoate.
What is the SMILES notation for ethyl 2-[4-[[3-[4-(N'-methoxycarbonylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-oxopiperazin-1-yl]propanoate?
The canonical SMILES for ethyl 2-[4-[[3-[4-(N'-methoxycarbonylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-oxopiperazin-1-yl]propanoate is CCOC(=O)C(C)N1CCN(CC2CN(c3ccc(C(N)=NC(=O)OC)cc3)C(=O)O2)CC1=O.
What is the InChIKey of ethyl 2-[4-[[3-[4-(N'-methoxycarbonylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-oxopiperazin-1-yl]propanoate?
The InChIKey is YQJPAKPSWFKOSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O7/c1-4-33-20(29)14(2)26-10-9-25(13-18(26)28)11-17-12-27(22(31)34-17)16-7-5-15(6-8-16)19(23)24-21(30)32-3/h5-8,14,17H,4,9-13H2,1-3H3,(H2,23,24,30).
What are the key properties of ethyl 2-[4-[[3-[4-(N'-methoxycarbonylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-oxopiperazin-1-yl]propanoate?
ethyl 2-[4-[[3-[4-(N'-methoxycarbonylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-oxopiperazin-1-yl]propanoate has a molecular weight of 475.50 g/mol, XLogP of 0.58, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[3-[4-(N'-methoxycarbonylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-oxopiperazin-1-yl]propanoate is sourced from PubChem (CID 70053139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).