[(4R,5S)-2-oxo-4-[(4-phenylpiperazin-1-yl)methyl]-1,3-oxazolidin-5-yl]methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

C25H38N4O6 — CID 56662797

IUPAC[(4R,5S)-2-oxo-4-[(4-phenylpiperazin-1-yl)methyl]-1,3-oxazolidin-5-yl]methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESCC(C)(C)OC(=O)NCCCCC(=O)OC[C@H]1OC(=O)N[C@@H]1CN1CCN(c2ccccc2)CC1
InChIInChI=1S/C25H38N4O6/c1-25(2,3)35-23(31)26-12-8-7-11-22(30)33-18-21-20(27-24(32)34-21)17-28-13-15-29(16-14-28)19-9-5-4-6-10-19/h4-6,9-10,20-21H,7-8,11-18H2,1-3H3,(H,26,31)(H,27,32)/t20-,21-/m1/s1
InChIKeyRALGLIGUHYAMKN-NHCUHLMSSA-N
MW490.60 g/mol
LogP2.52
Rot. Bonds10

About [(4R,5S)-2-oxo-4-[(4-phenylpiperazin-1-yl)methyl]-1,3-oxazolidin-5-yl]methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

[(4R,5S)-2-oxo-4-[(4-phenylpiperazin-1-yl)methyl]-1,3-oxazolidin-5-yl]methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (PubChem CID 56662797) has the molecular formula C25H38N4O6 and a molecular weight of 490.60 g/mol. Its IUPAC name is [(4R,5S)-2-oxo-4-[(4-phenylpiperazin-1-yl)methyl]-1,3-oxazolidin-5-yl]methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.

Molecular Properties

Compound Name[(4R,5S)-2-oxo-4-[(4-phenylpiperazin-1-yl)methyl]-1,3-oxazolidin-5-yl]methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
PubChem CID56662797
Molecular FormulaC25H38N4O6
Molecular Weight490.60 g/mol
Exact Mass490.28
IUPAC Name[(4R,5S)-2-oxo-4-[(4-phenylpiperazin-1-yl)methyl]-1,3-oxazolidin-5-yl]methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESCC(C)(C)OC(=O)NCCCCC(=O)OC[C@H]1OC(=O)N[C@@H]1CN1CCN(c2ccccc2)CC1
InChIInChI=1S/C25H38N4O6/c1-25(2,3)35-23(31)26-12-8-7-11-22(30)33-18-21-20(27-24(32)34-21)17-28-13-15-29(16-14-28)19-9-5-4-6-10-19/h4-6,9-10,20-21H,7-8,11-18H2,1-3H3,(H,26,31)(H,27,32)/t20-,21-/m1/s1
InChIKeyRALGLIGUHYAMKN-NHCUHLMSSA-N
XLogP2.52
TPSA109.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.60
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(4R,5S)-2-oxo-4-[(4-phenylpiperazin-1-yl)methyl]-1,3-oxazolidin-5-yl]methyl N-(4-nitrophenyl)carbamate
CID 56669588
tert-butyl 5-(phenylmethoxycarbonylamino)pentanoate
CID 10638439
tert-butyl N-[2-[[N-methyl-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]ethyl]carbamate
CID 110962149
tert-butyl N-[2-[(4R,5R)-4-(hydroxymethyl)-2-oxo-1,3-oxazolidin-5-yl]ethyl]carbamate
CID 11043499
benzyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]butanoate
CID 169156870
benzyl 12-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]dodecanoate
CID 168792985
tert-butyl N-[3-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperazin-1-yl]propyl]carbamate
CID 164540928
tert-butyl 2-amino-3-(4-phenylpiperazin-1-yl)propanoate
CID 174641215
tert-butyl N-[6-oxo-6-[4-(2-phenylethyl)piperazin-1-yl]hexyl]carbamate
CID 143444355
tert-butyl N-[3-[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]propyl]carbamate
CID 111908771
tert-butyl N-[(3R)-1-[[(5S)-2-oxo-3-phenyl-1,3-oxazolidin-5-yl]methyl]pyrrolidin-3-yl]carbamate
CID 100612823
tert-butyl N-[(3S)-1-[[(5R)-2-oxo-3-phenyl-1,3-oxazolidin-5-yl]methyl]pyrrolidin-3-yl]carbamate
CID 99770604

Frequently Asked Questions

What is the IUPAC name of [(4R,5S)-2-oxo-4-[(4-phenylpiperazin-1-yl)methyl]-1,3-oxazolidin-5-yl]methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The IUPAC name of [(4R,5S)-2-oxo-4-[(4-phenylpiperazin-1-yl)methyl]-1,3-oxazolidin-5-yl]methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (CID 56662797) is [(4R,5S)-2-oxo-4-[(4-phenylpiperazin-1-yl)methyl]-1,3-oxazolidin-5-yl]methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.
What is the SMILES notation for [(4R,5S)-2-oxo-4-[(4-phenylpiperazin-1-yl)methyl]-1,3-oxazolidin-5-yl]methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The canonical SMILES for [(4R,5S)-2-oxo-4-[(4-phenylpiperazin-1-yl)methyl]-1,3-oxazolidin-5-yl]methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is CC(C)(C)OC(=O)NCCCCC(=O)OC[C@H]1OC(=O)N[C@@H]1CN1CCN(c2ccccc2)CC1.
What is the InChIKey of [(4R,5S)-2-oxo-4-[(4-phenylpiperazin-1-yl)methyl]-1,3-oxazolidin-5-yl]methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The InChIKey is RALGLIGUHYAMKN-NHCUHLMSSA-N. The full InChI is InChI=1S/C25H38N4O6/c1-25(2,3)35-23(31)26-12-8-7-11-22(30)33-18-21-20(27-24(32)34-21)17-28-13-15-29(16-14-28)19-9-5-4-6-10-19/h4-6,9-10,20-21H,7-8,11-18H2,1-3H3,(H,26,31)(H,27,32)/t20-,21-/m1/s1.
What are the key properties of [(4R,5S)-2-oxo-4-[(4-phenylpiperazin-1-yl)methyl]-1,3-oxazolidin-5-yl]methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
[(4R,5S)-2-oxo-4-[(4-phenylpiperazin-1-yl)methyl]-1,3-oxazolidin-5-yl]methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate has a molecular weight of 490.60 g/mol, XLogP of 2.52, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5S)-2-oxo-4-[(4-phenylpiperazin-1-yl)methyl]-1,3-oxazolidin-5-yl]methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is sourced from PubChem (CID 56662797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).