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

C25H44N6O6 — CID 19071109

IUPACtert-butyl 2-carbamimidoyl-4-[3-[5-[[4-(2-methoxy-2-oxoethyl)piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]propyl]piperidine-1-carboxylate
SMILES[H]/N=C(\N)C1CC(CCCN2CC(CN3CCN(CC(=O)OC)CC3)OC2=O)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C25H44N6O6/c1-25(2,3)37-24(34)31-9-7-18(14-20(31)22(26)27)6-5-8-30-16-19(36-23(30)33)15-28-10-12-29(13-11-28)17-21(32)35-4/h18-20H,5-17H2,1-4H3,(H3,26,27)
InChIKeyQSRJLJIRPWNUJX-UHFFFAOYSA-N
MW524.66 g/mol
LogP1.33
Rot. Bonds9

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

tert-butyl 2-carbamimidoyl-4-[3-[5-[[4-(2-methoxy-2-oxoethyl)piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]propyl]piperidine-1-carboxylate (PubChem CID 19071109) has the molecular formula C25H44N6O6 and a molecular weight of 524.66 g/mol. Its IUPAC name is tert-butyl 2-carbamimidoyl-4-[3-[5-[[4-(2-methoxy-2-oxoethyl)piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]propyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-carbamimidoyl-4-[3-[5-[[4-(2-methoxy-2-oxoethyl)piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]propyl]piperidine-1-carboxylate
PubChem CID19071109
Molecular FormulaC25H44N6O6
Molecular Weight524.66 g/mol
Exact Mass524.33
IUPAC Nametert-butyl 2-carbamimidoyl-4-[3-[5-[[4-(2-methoxy-2-oxoethyl)piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]propyl]piperidine-1-carboxylate
SMILES[H]/N=C(\N)C1CC(CCCN2CC(CN3CCN(CC(=O)OC)CC3)OC2=O)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C25H44N6O6/c1-25(2,3)37-24(34)31-9-7-18(14-20(31)22(26)27)6-5-8-30-16-19(36-23(30)33)15-28-10-12-29(13-11-28)17-21(32)35-4/h18-20H,5-17H2,1-4H3,(H3,26,27)
InChIKeyQSRJLJIRPWNUJX-UHFFFAOYSA-N
XLogP1.33
TPSA141.73 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.66
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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'}

Analyze tert-butyl 2-carbamimidoyl-4-[3-[5-[[4-(2-methoxy-2-oxoethyl)piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]propyl]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-carbamimidoyl-4-[3-[5-[[4-(2-methoxy-2-oxoethyl)piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]propyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-carbamimidoyl-4-[3-[5-[[4-(2-methoxy-2-oxoethyl)piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]propyl]piperidine-1-carboxylate (CID 19071109) is tert-butyl 2-carbamimidoyl-4-[3-[5-[[4-(2-methoxy-2-oxoethyl)piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]propyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-carbamimidoyl-4-[3-[5-[[4-(2-methoxy-2-oxoethyl)piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]propyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-carbamimidoyl-4-[3-[5-[[4-(2-methoxy-2-oxoethyl)piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]propyl]piperidine-1-carboxylate is [H]/N=C(\N)C1CC(CCCN2CC(CN3CCN(CC(=O)OC)CC3)OC2=O)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-carbamimidoyl-4-[3-[5-[[4-(2-methoxy-2-oxoethyl)piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]propyl]piperidine-1-carboxylate?
The InChIKey is QSRJLJIRPWNUJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44N6O6/c1-25(2,3)37-24(34)31-9-7-18(14-20(31)22(26)27)6-5-8-30-16-19(36-23(30)33)15-28-10-12-29(13-11-28)17-21(32)35-4/h18-20H,5-17H2,1-4H3,(H3,26,27).
What are the key properties of tert-butyl 2-carbamimidoyl-4-[3-[5-[[4-(2-methoxy-2-oxoethyl)piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]propyl]piperidine-1-carboxylate?
tert-butyl 2-carbamimidoyl-4-[3-[5-[[4-(2-methoxy-2-oxoethyl)piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]propyl]piperidine-1-carboxylate has a molecular weight of 524.66 g/mol, XLogP of 1.33, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-carbamimidoyl-4-[3-[5-[[4-(2-methoxy-2-oxoethyl)piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]propyl]piperidine-1-carboxylate is sourced from PubChem (CID 19071109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).