methyl 4-[4-[[3-[3-(1-carbamimidoylpiperidin-4-yl)propyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoate

C22H40N6O4 — CID 19071079

IUPACmethyl 4-[4-[[3-[3-(1-carbamimidoylpiperidin-4-yl)propyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoate
SMILES[H]/N=C(\N)N1CCC(CCCN2CC(CN3CCN(CCCC(=O)OC)CC3)OC2=O)CC1
InChIInChI=1S/C22H40N6O4/c1-31-20(29)5-3-8-25-12-14-26(15-13-25)16-19-17-28(22(30)32-19)9-2-4-18-6-10-27(11-7-18)21(23)24/h18-19H,2-17H2,1H3,(H3,23,24)
InChIKeyCRKURIWNRPTWGT-UHFFFAOYSA-N
MW452.60 g/mol
LogP0.76
Rot. Bonds10

About methyl 4-[4-[[3-[3-(1-carbamimidoylpiperidin-4-yl)propyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoate

methyl 4-[4-[[3-[3-(1-carbamimidoylpiperidin-4-yl)propyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoate (PubChem CID 19071079) has the molecular formula C22H40N6O4 and a molecular weight of 452.60 g/mol. Its IUPAC name is methyl 4-[4-[[3-[3-(1-carbamimidoylpiperidin-4-yl)propyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[4-[[3-[3-(1-carbamimidoylpiperidin-4-yl)propyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoate
PubChem CID19071079
Molecular FormulaC22H40N6O4
Molecular Weight452.60 g/mol
Exact Mass452.31
IUPAC Namemethyl 4-[4-[[3-[3-(1-carbamimidoylpiperidin-4-yl)propyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoate
SMILES[H]/N=C(\N)N1CCC(CCCN2CC(CN3CCN(CCCC(=O)OC)CC3)OC2=O)CC1
InChIInChI=1S/C22H40N6O4/c1-31-20(29)5-3-8-25-12-14-26(15-13-25)16-19-17-28(22(30)32-19)9-2-4-18-6-10-27(11-7-18)21(23)24/h18-19H,2-17H2,1H3,(H3,23,24)
InChIKeyCRKURIWNRPTWGT-UHFFFAOYSA-N
XLogP0.76
TPSA115.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.60
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[[3-[2-(1-Carbamimidoylpiperidin-4-yl)ethyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetic acid
CID 19071028
3-[4-[[3-[2-(1-Carbamimidoylpiperidin-4-yl)ethyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid
CID 19071050
Methyl 2-[4-[[3-[2-(1-carbamimidoylpiperidin-4-yl)ethyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate
CID 19071056
4-[4-[[3-[2-(1-Carbamimidoylpiperidin-4-yl)ethyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoic acid
CID 19071058
4-[4-[[3-[2-(4-Carbamimidoylpiperazin-1-yl)ethyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoic acid
CID 19071066
Methyl 4-[4-[[3-[4-(4-carbamimidoylpiperazin-1-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoate
CID 19071086
4-[4-[[3-[3-(1-Carbamimidoylpiperidin-4-yl)propyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoic acid
CID 19071088
Methyl 4-[4-[[3-[3-(4-carbamimidoylpiperazin-1-yl)propyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoate
CID 19071092
4-[4-[[3-(1-Carbamimidoylpiperidin-4-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoic acid
CID 19071094
4-[4-[[3-[4-(4-Carbamimidoylpiperazin-1-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoic acid
CID 19071102
Tert-butyl 2-carbamimidoyl-4-[2-[5-[[4-(4-methoxy-4-oxobutyl)piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]ethyl]piperidine-1-carboxylate
CID 19071104
2-[4-[[3-[4-(1-Carbamimidoylpiperidin-4-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetic acid
CID 19071105

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[[3-[3-(1-carbamimidoylpiperidin-4-yl)propyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoate?
The IUPAC name of methyl 4-[4-[[3-[3-(1-carbamimidoylpiperidin-4-yl)propyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoate (CID 19071079) is methyl 4-[4-[[3-[3-(1-carbamimidoylpiperidin-4-yl)propyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoate.
What is the SMILES notation for methyl 4-[4-[[3-[3-(1-carbamimidoylpiperidin-4-yl)propyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoate?
The canonical SMILES for methyl 4-[4-[[3-[3-(1-carbamimidoylpiperidin-4-yl)propyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoate is [H]/N=C(\N)N1CCC(CCCN2CC(CN3CCN(CCCC(=O)OC)CC3)OC2=O)CC1.
What is the InChIKey of methyl 4-[4-[[3-[3-(1-carbamimidoylpiperidin-4-yl)propyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoate?
The InChIKey is CRKURIWNRPTWGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40N6O4/c1-31-20(29)5-3-8-25-12-14-26(15-13-25)16-19-17-28(22(30)32-19)9-2-4-18-6-10-27(11-7-18)21(23)24/h18-19H,2-17H2,1H3,(H3,23,24).
What are the key properties of methyl 4-[4-[[3-[3-(1-carbamimidoylpiperidin-4-yl)propyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoate?
methyl 4-[4-[[3-[3-(1-carbamimidoylpiperidin-4-yl)propyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoate has a molecular weight of 452.60 g/mol, XLogP of 0.76, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[[3-[3-(1-carbamimidoylpiperidin-4-yl)propyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoate is sourced from PubChem (CID 19071079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).