tert-butyl 2-carbamimidoyl-4-[4-[5-[[4-(3-methoxy-3-oxopropyl)piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]butyl]piperazine-1-carboxylate

C26H47N7O6 — CID 19071119

IUPACtert-butyl 2-carbamimidoyl-4-[4-[5-[[4-(3-methoxy-3-oxopropyl)piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]butyl]piperazine-1-carboxylate
SMILES[H]/N=C(\N)C1CN(CCCCN2CC(CN3CCN(CCC(=O)OC)CC3)OC2=O)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C26H47N7O6/c1-26(2,3)39-25(36)33-16-15-30(19-21(33)23(27)28)8-5-6-9-32-18-20(38-24(32)35)17-31-13-11-29(12-14-31)10-7-22(34)37-4/h20-21H,5-19H2,1-4H3,(H3,27,28)
InChIKeySAMCVNIIEXMYOH-UHFFFAOYSA-N
MW553.71 g/mol
LogP0.63
Rot. Bonds11

About tert-butyl 2-carbamimidoyl-4-[4-[5-[[4-(3-methoxy-3-oxopropyl)piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]butyl]piperazine-1-carboxylate

tert-butyl 2-carbamimidoyl-4-[4-[5-[[4-(3-methoxy-3-oxopropyl)piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]butyl]piperazine-1-carboxylate (PubChem CID 19071119) has the molecular formula C26H47N7O6 and a molecular weight of 553.71 g/mol. Its IUPAC name is tert-butyl 2-carbamimidoyl-4-[4-[5-[[4-(3-methoxy-3-oxopropyl)piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]butyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-carbamimidoyl-4-[4-[5-[[4-(3-methoxy-3-oxopropyl)piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]butyl]piperazine-1-carboxylate
PubChem CID19071119
Molecular FormulaC26H47N7O6
Molecular Weight553.71 g/mol
Exact Mass553.36
IUPAC Nametert-butyl 2-carbamimidoyl-4-[4-[5-[[4-(3-methoxy-3-oxopropyl)piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]butyl]piperazine-1-carboxylate
SMILES[H]/N=C(\N)C1CN(CCCCN2CC(CN3CCN(CCC(=O)OC)CC3)OC2=O)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C26H47N7O6/c1-26(2,3)39-25(36)33-16-15-30(19-21(33)23(27)28)8-5-6-9-32-18-20(38-24(32)35)17-31-13-11-29(12-14-31)10-7-22(34)37-4/h20-21H,5-19H2,1-4H3,(H3,27,28)
InChIKeySAMCVNIIEXMYOH-UHFFFAOYSA-N
XLogP0.63
TPSA144.97 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.71
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 tert-butyl 2-carbamimidoyl-4-[4-[5-[[4-(3-methoxy-3-oxopropyl)piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]butyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 2-carbamimidoyl-4-[4-[5-[[4-(3-methoxy-3-oxopropyl)piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]butyl]piperazine-1-carboxylate (CID 19071119) is tert-butyl 2-carbamimidoyl-4-[4-[5-[[4-(3-methoxy-3-oxopropyl)piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]butyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-carbamimidoyl-4-[4-[5-[[4-(3-methoxy-3-oxopropyl)piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]butyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 2-carbamimidoyl-4-[4-[5-[[4-(3-methoxy-3-oxopropyl)piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]butyl]piperazine-1-carboxylate is [H]/N=C(\N)C1CN(CCCCN2CC(CN3CCN(CCC(=O)OC)CC3)OC2=O)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-carbamimidoyl-4-[4-[5-[[4-(3-methoxy-3-oxopropyl)piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]butyl]piperazine-1-carboxylate?
The InChIKey is SAMCVNIIEXMYOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H47N7O6/c1-26(2,3)39-25(36)33-16-15-30(19-21(33)23(27)28)8-5-6-9-32-18-20(38-24(32)35)17-31-13-11-29(12-14-31)10-7-22(34)37-4/h20-21H,5-19H2,1-4H3,(H3,27,28).
What are the key properties of tert-butyl 2-carbamimidoyl-4-[4-[5-[[4-(3-methoxy-3-oxopropyl)piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]butyl]piperazine-1-carboxylate?
tert-butyl 2-carbamimidoyl-4-[4-[5-[[4-(3-methoxy-3-oxopropyl)piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]butyl]piperazine-1-carboxylate has a molecular weight of 553.71 g/mol, XLogP of 0.63, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-carbamimidoyl-4-[4-[5-[[4-(3-methoxy-3-oxopropyl)piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]butyl]piperazine-1-carboxylate is sourced from PubChem (CID 19071119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).