methyl N-[[(5S)-3-[3,5-difluoro-4-[4-[(2S)-2-[[(Z)-2-(C-fluoro-N-methylcarbonimidoyl)pent-2-en-4-ynoyl]amino]propanoyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate

C26H29F3N6O6 — CID 143999339

IUPACmethyl N-[[(5S)-3-[3,5-difluoro-4-[4-[(2S)-2-[[(Z)-2-(C-fluoro-N-methylcarbonimidoyl)pent-2-en-4-ynoyl]amino]propanoyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
SMILESC#C/C=C(C(=O)N[C@@H](C)C(=O)N1CCN(c2c(F)cc(N3C[C@H](CNC(=O)OC)OC3=O)cc2F)CC1)\C(F)=N\C
InChIInChI=1S/C26H29F3N6O6/c1-5-6-18(22(29)30-3)23(36)32-15(2)24(37)34-9-7-33(8-10-34)21-19(27)11-16(12-20(21)28)35-14-17(41-26(35)39)13-31-25(38)40-4/h1,6,11-12,15,17H,7-10,13-14H2,2-4H3,(H,31,38)(H,32,36)/b18-6+,30-22-/t15-,17-/m0/s1
InChIKeySYKIVBLENMXNAB-IMXDONJMSA-N
MW578.55 g/mol
LogP1.36
Rot. Bonds8

About methyl N-[[(5S)-3-[3,5-difluoro-4-[4-[(2S)-2-[[(Z)-2-(C-fluoro-N-methylcarbonimidoyl)pent-2-en-4-ynoyl]amino]propanoyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate

methyl N-[[(5S)-3-[3,5-difluoro-4-[4-[(2S)-2-[[(Z)-2-(C-fluoro-N-methylcarbonimidoyl)pent-2-en-4-ynoyl]amino]propanoyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate (PubChem CID 143999339) has the molecular formula C26H29F3N6O6 and a molecular weight of 578.55 g/mol. Its IUPAC name is methyl N-[[(5S)-3-[3,5-difluoro-4-[4-[(2S)-2-[[(Z)-2-(C-fluoro-N-methylcarbonimidoyl)pent-2-en-4-ynoyl]amino]propanoyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate.

Molecular Properties

Compound Namemethyl N-[[(5S)-3-[3,5-difluoro-4-[4-[(2S)-2-[[(Z)-2-(C-fluoro-N-methylcarbonimidoyl)pent-2-en-4-ynoyl]amino]propanoyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
PubChem CID143999339
Molecular FormulaC26H29F3N6O6
Molecular Weight578.55 g/mol
Exact Mass578.21
IUPAC Namemethyl N-[[(5S)-3-[3,5-difluoro-4-[4-[(2S)-2-[[(Z)-2-(C-fluoro-N-methylcarbonimidoyl)pent-2-en-4-ynoyl]amino]propanoyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
SMILESC#C/C=C(C(=O)N[C@@H](C)C(=O)N1CCN(c2c(F)cc(N3C[C@H](CNC(=O)OC)OC3=O)cc2F)CC1)\C(F)=N\C
InChIInChI=1S/C26H29F3N6O6/c1-5-6-18(22(29)30-3)23(36)32-15(2)24(37)34-9-7-33(8-10-34)21-19(27)11-16(12-20(21)28)35-14-17(41-26(35)39)13-31-25(38)40-4/h1,6,11-12,15,17H,7-10,13-14H2,2-4H3,(H,31,38)(H,32,36)/b18-6+,30-22-/t15-,17-/m0/s1
InChIKeySYKIVBLENMXNAB-IMXDONJMSA-N
XLogP1.36
TPSA132.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.55
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl N-[[(5S)-3-[3,5-difluoro-4-[4-[(2S)-2-[[(Z)-2-(C-fluoro-N-methylcarbonimidoyl)pent-2-en-4-ynoyl]amino]propanoyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate with MolForge

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Related Compounds

methyl N-[[3-[3,5-difluoro-4-[4-[2-(methylamino)propanoyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
CID 143999626
methyl N-[[3-[3,5-difluoro-4-[4-[2-(pyridine-3-carbonylamino)propanoyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
CID 77428622
methyl N-[[3-[3,5-difluoro-4-[4-[2-(imidazo[1,2-a]pyrazine-2-carbonylamino)propanoyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
CID 77428567
methyl N-[[(5S)-3-[3,5-difluoro-4-[4-[(2S)-2-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)propanoyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
CID 90455684
methyl N-[[3-[4-[4-(2-benzamidoacetyl)piperazin-1-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
CID 91614211
methyl N-[[3-[4-[4-bis(prop-2-ynoxy)phosphorylpiperazin-1-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
CID 74962418
methyl N-[[3-[4-[4-[(Z)-5-aminooxy-5-cyclopropylpent-4-enoyl]piperazin-1-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
CID 143999458
ethyl N-[[3-[3,5-difluoro-4-[4-[2-(methylamino)acetyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
CID 143999408
N-[[3-[4-(4-acetylpiperazin-1-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-methylpropanethioamide
CID 18619390
methyl N-[[(5S)-3-[3,5-difluoro-4-[(1S,5R)-3-oxo-3λ4-thia-8-azabicyclo[3.2.1]octan-8-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
CID 140880978
methyl 3-[(5S)-3-[3,5-difluoro-4-[4-[(2S)-2-(pyrazine-2-carbonylamino)propanoyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate
CID 158360234
3-[3,5-difluoro-4-[4-[2-(methylamino)acetyl]piperazin-1-yl]phenyl]-5-(methylaminomethyl)-1,3-oxazolidin-2-one
CID 143999318

Frequently Asked Questions

What is the IUPAC name of methyl N-[[(5S)-3-[3,5-difluoro-4-[4-[(2S)-2-[[(Z)-2-(C-fluoro-N-methylcarbonimidoyl)pent-2-en-4-ynoyl]amino]propanoyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate?
The IUPAC name of methyl N-[[(5S)-3-[3,5-difluoro-4-[4-[(2S)-2-[[(Z)-2-(C-fluoro-N-methylcarbonimidoyl)pent-2-en-4-ynoyl]amino]propanoyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate (CID 143999339) is methyl N-[[(5S)-3-[3,5-difluoro-4-[4-[(2S)-2-[[(Z)-2-(C-fluoro-N-methylcarbonimidoyl)pent-2-en-4-ynoyl]amino]propanoyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate.
What is the SMILES notation for methyl N-[[(5S)-3-[3,5-difluoro-4-[4-[(2S)-2-[[(Z)-2-(C-fluoro-N-methylcarbonimidoyl)pent-2-en-4-ynoyl]amino]propanoyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate?
The canonical SMILES for methyl N-[[(5S)-3-[3,5-difluoro-4-[4-[(2S)-2-[[(Z)-2-(C-fluoro-N-methylcarbonimidoyl)pent-2-en-4-ynoyl]amino]propanoyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate is C#C/C=C(C(=O)N[C@@H](C)C(=O)N1CCN(c2c(F)cc(N3C[C@H](CNC(=O)OC)OC3=O)cc2F)CC1)\C(F)=N\C.
What is the InChIKey of methyl N-[[(5S)-3-[3,5-difluoro-4-[4-[(2S)-2-[[(Z)-2-(C-fluoro-N-methylcarbonimidoyl)pent-2-en-4-ynoyl]amino]propanoyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate?
The InChIKey is SYKIVBLENMXNAB-IMXDONJMSA-N. The full InChI is InChI=1S/C26H29F3N6O6/c1-5-6-18(22(29)30-3)23(36)32-15(2)24(37)34-9-7-33(8-10-34)21-19(27)11-16(12-20(21)28)35-14-17(41-26(35)39)13-31-25(38)40-4/h1,6,11-12,15,17H,7-10,13-14H2,2-4H3,(H,31,38)(H,32,36)/b18-6+,30-22-/t15-,17-/m0/s1.
What are the key properties of methyl N-[[(5S)-3-[3,5-difluoro-4-[4-[(2S)-2-[[(Z)-2-(C-fluoro-N-methylcarbonimidoyl)pent-2-en-4-ynoyl]amino]propanoyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate?
methyl N-[[(5S)-3-[3,5-difluoro-4-[4-[(2S)-2-[[(Z)-2-(C-fluoro-N-methylcarbonimidoyl)pent-2-en-4-ynoyl]amino]propanoyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate has a molecular weight of 578.55 g/mol, XLogP of 1.36, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[(5S)-3-[3,5-difluoro-4-[4-[(2S)-2-[[(Z)-2-(C-fluoro-N-methylcarbonimidoyl)pent-2-en-4-ynoyl]amino]propanoyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate is sourced from PubChem (CID 143999339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).