ethyl 3-[4-[[2-oxo-3-[4-[N-(2,3,4-trimethoxybenzoyl)carbamimidoyl]phenyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate

C30H39N5O8 — CID 173218375

IUPACethyl 3-[4-[[2-oxo-3-[4-[N-(2,3,4-trimethoxybenzoyl)carbamimidoyl]phenyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate
SMILES[H]/N=C(/NC(=O)c1ccc(OC)c(OC)c1OC)c1ccc(N2CC(CN3CCN(CCC(=O)OCC)CC3)OC2=O)cc1
InChIInChI=1S/C30H39N5O8/c1-5-42-25(36)12-13-33-14-16-34(17-15-33)18-22-19-35(30(38)43-22)21-8-6-20(7-9-21)28(31)32-29(37)23-10-11-24(39-2)27(41-4)26(23)40-3/h6-11,22H,5,12-19H2,1-4H3,(H2,31,32,37)
InChIKeyVCKZYLZGZRMGDX-UHFFFAOYSA-N
MW597.67 g/mol
LogP2.36
Rot. Bonds12

About ethyl 3-[4-[[2-oxo-3-[4-[N-(2,3,4-trimethoxybenzoyl)carbamimidoyl]phenyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate

ethyl 3-[4-[[2-oxo-3-[4-[N-(2,3,4-trimethoxybenzoyl)carbamimidoyl]phenyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate (PubChem CID 173218375) has the molecular formula C30H39N5O8 and a molecular weight of 597.67 g/mol. Its IUPAC name is ethyl 3-[4-[[2-oxo-3-[4-[N-(2,3,4-trimethoxybenzoyl)carbamimidoyl]phenyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-[[2-oxo-3-[4-[N-(2,3,4-trimethoxybenzoyl)carbamimidoyl]phenyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate
PubChem CID173218375
Molecular FormulaC30H39N5O8
Molecular Weight597.67 g/mol
Exact Mass597.28
IUPAC Nameethyl 3-[4-[[2-oxo-3-[4-[N-(2,3,4-trimethoxybenzoyl)carbamimidoyl]phenyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate
SMILES[H]/N=C(/NC(=O)c1ccc(OC)c(OC)c1OC)c1ccc(N2CC(CN3CCN(CCC(=O)OCC)CC3)OC2=O)cc1
InChIInChI=1S/C30H39N5O8/c1-5-42-25(36)12-13-33-14-16-34(17-15-33)18-22-19-35(30(38)43-22)21-8-6-20(7-9-21)28(31)32-29(37)23-10-11-24(39-2)27(41-4)26(23)40-3/h6-11,22H,5,12-19H2,1-4H3,(H2,31,32,37)
InChIKeyVCKZYLZGZRMGDX-UHFFFAOYSA-N
XLogP2.36
TPSA142.96 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.67
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[[2-oxo-3-[4-[N-(2,3,4-trimethoxybenzoyl)carbamimidoyl]phenyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate?
The IUPAC name of ethyl 3-[4-[[2-oxo-3-[4-[N-(2,3,4-trimethoxybenzoyl)carbamimidoyl]phenyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate (CID 173218375) is ethyl 3-[4-[[2-oxo-3-[4-[N-(2,3,4-trimethoxybenzoyl)carbamimidoyl]phenyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate.
What is the SMILES notation for ethyl 3-[4-[[2-oxo-3-[4-[N-(2,3,4-trimethoxybenzoyl)carbamimidoyl]phenyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate?
The canonical SMILES for ethyl 3-[4-[[2-oxo-3-[4-[N-(2,3,4-trimethoxybenzoyl)carbamimidoyl]phenyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate is [H]/N=C(/NC(=O)c1ccc(OC)c(OC)c1OC)c1ccc(N2CC(CN3CCN(CCC(=O)OCC)CC3)OC2=O)cc1.
What is the InChIKey of ethyl 3-[4-[[2-oxo-3-[4-[N-(2,3,4-trimethoxybenzoyl)carbamimidoyl]phenyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate?
The InChIKey is VCKZYLZGZRMGDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N5O8/c1-5-42-25(36)12-13-33-14-16-34(17-15-33)18-22-19-35(30(38)43-22)21-8-6-20(7-9-21)28(31)32-29(37)23-10-11-24(39-2)27(41-4)26(23)40-3/h6-11,22H,5,12-19H2,1-4H3,(H2,31,32,37).
What are the key properties of ethyl 3-[4-[[2-oxo-3-[4-[N-(2,3,4-trimethoxybenzoyl)carbamimidoyl]phenyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate?
ethyl 3-[4-[[2-oxo-3-[4-[N-(2,3,4-trimethoxybenzoyl)carbamimidoyl]phenyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate has a molecular weight of 597.67 g/mol, XLogP of 2.36, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[[2-oxo-3-[4-[N-(2,3,4-trimethoxybenzoyl)carbamimidoyl]phenyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate is sourced from PubChem (CID 173218375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).