4-[2-(4-ethylpiperazin-1-ium-1-yl)acetyl]-N-[[4-[(2S,3R)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-2-(2-hydroxy-4-methoxyphenyl)-4-oxoazetidin-1-yl]phenyl]methyl]piperazine-1-carboxamide

C39H50FN6O6+ — CID 143466397

IUPAC4-[2-(4-ethylpiperazin-1-ium-1-yl)acetyl]-N-[[4-[(2S,3R)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-2-(2-hydroxy-4-methoxyphenyl)-4-oxoazetidin-1-yl]phenyl]methyl]piperazine-1-carboxamide
SMILESCCN1CC[NH+](CC(=O)N2CCN(C(=O)NCc3ccc(N4C(=O)[C@H](CCC(O)c5ccc(F)cc5)[C@H]4c4ccc(OC)cc4O)cc3)CC2)CC1
InChIInChI=1S/C39H49FN6O6/c1-3-42-16-18-43(19-17-42)26-36(49)44-20-22-45(23-21-44)39(51)41-25-27-4-10-30(11-5-27)46-37(32-13-12-31(52-2)24-35(32)48)33(38(46)50)14-15-34(47)28-6-8-29(40)9-7-28/h4-13,24,33-34,37,47-48H,3,14-23,25-26H2,1-2H3,(H,41,51)/p+1/t33-,34?,37-/m1/s1
InChIKeyKEPSBWLVQOJVPV-NBRITLSQSA-O
MW717.86 g/mol
LogP2.33
Rot. Bonds12

About 4-[2-(4-ethylpiperazin-1-ium-1-yl)acetyl]-N-[[4-[(2S,3R)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-2-(2-hydroxy-4-methoxyphenyl)-4-oxoazetidin-1-yl]phenyl]methyl]piperazine-1-carboxamide

4-[2-(4-ethylpiperazin-1-ium-1-yl)acetyl]-N-[[4-[(2S,3R)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-2-(2-hydroxy-4-methoxyphenyl)-4-oxoazetidin-1-yl]phenyl]methyl]piperazine-1-carboxamide (PubChem CID 143466397) has the molecular formula C39H50FN6O6+ and a molecular weight of 717.86 g/mol. Its IUPAC name is 4-[2-(4-ethylpiperazin-1-ium-1-yl)acetyl]-N-[[4-[(2S,3R)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-2-(2-hydroxy-4-methoxyphenyl)-4-oxoazetidin-1-yl]phenyl]methyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[2-(4-ethylpiperazin-1-ium-1-yl)acetyl]-N-[[4-[(2S,3R)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-2-(2-hydroxy-4-methoxyphenyl)-4-oxoazetidin-1-yl]phenyl]methyl]piperazine-1-carboxamide
PubChem CID143466397
Molecular FormulaC39H50FN6O6+
Molecular Weight717.86 g/mol
Exact Mass717.38
IUPAC Name4-[2-(4-ethylpiperazin-1-ium-1-yl)acetyl]-N-[[4-[(2S,3R)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-2-(2-hydroxy-4-methoxyphenyl)-4-oxoazetidin-1-yl]phenyl]methyl]piperazine-1-carboxamide
SMILESCCN1CC[NH+](CC(=O)N2CCN(C(=O)NCc3ccc(N4C(=O)[C@H](CCC(O)c5ccc(F)cc5)[C@H]4c4ccc(OC)cc4O)cc3)CC2)CC1
InChIInChI=1S/C39H49FN6O6/c1-3-42-16-18-43(19-17-42)26-36(49)44-20-22-45(23-21-44)39(51)41-25-27-4-10-30(11-5-27)46-37(32-13-12-31(52-2)24-35(32)48)33(38(46)50)14-15-34(47)28-6-8-29(40)9-7-28/h4-13,24,33-34,37,47-48H,3,14-23,25-26H2,1-2H3,(H,41,51)/p+1/t33-,34?,37-/m1/s1
InChIKeyKEPSBWLVQOJVPV-NBRITLSQSA-O
XLogP2.33
TPSA130.33 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500717.86
LogP ≤ 52.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 4-[2-(4-ethylpiperazin-1-ium-1-yl)acetyl]-N-[[4-[(2S,3R)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-2-(2-hydroxy-4-methoxyphenyl)-4-oxoazetidin-1-yl]phenyl]methyl]piperazine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-ethylpiperazin-1-ium-1-yl)acetyl]-N-[[4-[(2S,3R)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-2-(2-hydroxy-4-methoxyphenyl)-4-oxoazetidin-1-yl]phenyl]methyl]piperazine-1-carboxamide?
The IUPAC name of 4-[2-(4-ethylpiperazin-1-ium-1-yl)acetyl]-N-[[4-[(2S,3R)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-2-(2-hydroxy-4-methoxyphenyl)-4-oxoazetidin-1-yl]phenyl]methyl]piperazine-1-carboxamide (CID 143466397) is 4-[2-(4-ethylpiperazin-1-ium-1-yl)acetyl]-N-[[4-[(2S,3R)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-2-(2-hydroxy-4-methoxyphenyl)-4-oxoazetidin-1-yl]phenyl]methyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[2-(4-ethylpiperazin-1-ium-1-yl)acetyl]-N-[[4-[(2S,3R)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-2-(2-hydroxy-4-methoxyphenyl)-4-oxoazetidin-1-yl]phenyl]methyl]piperazine-1-carboxamide?
The canonical SMILES for 4-[2-(4-ethylpiperazin-1-ium-1-yl)acetyl]-N-[[4-[(2S,3R)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-2-(2-hydroxy-4-methoxyphenyl)-4-oxoazetidin-1-yl]phenyl]methyl]piperazine-1-carboxamide is CCN1CC[NH+](CC(=O)N2CCN(C(=O)NCc3ccc(N4C(=O)[C@H](CCC(O)c5ccc(F)cc5)[C@H]4c4ccc(OC)cc4O)cc3)CC2)CC1.
What is the InChIKey of 4-[2-(4-ethylpiperazin-1-ium-1-yl)acetyl]-N-[[4-[(2S,3R)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-2-(2-hydroxy-4-methoxyphenyl)-4-oxoazetidin-1-yl]phenyl]methyl]piperazine-1-carboxamide?
The InChIKey is KEPSBWLVQOJVPV-NBRITLSQSA-O. The full InChI is InChI=1S/C39H49FN6O6/c1-3-42-16-18-43(19-17-42)26-36(49)44-20-22-45(23-21-44)39(51)41-25-27-4-10-30(11-5-27)46-37(32-13-12-31(52-2)24-35(32)48)33(38(46)50)14-15-34(47)28-6-8-29(40)9-7-28/h4-13,24,33-34,37,47-48H,3,14-23,25-26H2,1-2H3,(H,41,51)/p+1/t33-,34?,37-/m1/s1.
What are the key properties of 4-[2-(4-ethylpiperazin-1-ium-1-yl)acetyl]-N-[[4-[(2S,3R)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-2-(2-hydroxy-4-methoxyphenyl)-4-oxoazetidin-1-yl]phenyl]methyl]piperazine-1-carboxamide?
4-[2-(4-ethylpiperazin-1-ium-1-yl)acetyl]-N-[[4-[(2S,3R)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-2-(2-hydroxy-4-methoxyphenyl)-4-oxoazetidin-1-yl]phenyl]methyl]piperazine-1-carboxamide has a molecular weight of 717.86 g/mol, XLogP of 2.33, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-ethylpiperazin-1-ium-1-yl)acetyl]-N-[[4-[(2S,3R)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-2-(2-hydroxy-4-methoxyphenyl)-4-oxoazetidin-1-yl]phenyl]methyl]piperazine-1-carboxamide is sourced from PubChem (CID 143466397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).